Modulated and composite structures dictionary (msCIF) version 1.0.1
Revision history
1994-09-12 Initial definitions G. Madariaga 1994-09-19 Several corrections I.D. Brown 1994-09-19 Loops with mixed categories removed G. Madariaga 1994-09-20 Addition of W for composites S. van Smaalen 1995-03-21 A new way of labelling parameters G. Madariaga 1995-03-21 Extensive use of _type_construct G. Madariaga 1995-04-05 Does _type_construct allow structured items? G. Madariaga 1995-04-06 New entries G. Madariaga 1995-04-10 Block identifiers added G. Madariaga 1997-05-26 _units_extension, _units_description and _units_conversion substituted by _units and _units_detail G. Madariaga 1997-05-26 Units included in the definitions G. Madariaga 1997-05-26 _symm_ substituted by _symmetry_ G. Madariaga 1997-05-26 category SYMMETRY_EQUIV added G. Madariaga 1997-05-27 explicit definition of _cell_matrix_W_ G. Madariaga 1997-05-27 _cell_matrix_W_organization removed G. Madariaga 1997-05-27 _enumeration_range 1:8 added to _cell_modulation_dimension G. Madariaga 1997-05-27 _enumeration_range 4:11 modified in _cell_reciprocal_basis_vect_numb G. Madariaga 1997-05-27 _diffrn_refln_indices _diffrn_reflns_limit_indices _diffrn_standard_refln_indices _exptl_crystal_face_indices _refln_indices and _reflns_limit_indices_ replaced by _diffrn_refln_extra_index_ _diffrn_reflns_limit_extra_index_ _diffrn_standard_refln_extra_index_ _exptl_crystal_face_extra_index_ _refln_extra_index_ and _diffrn_reflns_limit_extra_index_ G. Madariaga 1997-05-28 _block_id substituted by _audit_block_code, _audit_link_block_code and _audit_link_block_description G. Madariaga 1997-05-28 added _refine_ls_by_class_R_Fsqd_factor and _refine_ls_by_class_R_I_factor G. Madariaga 1997-05-28 added _refine_ls_by_class_d_res_ G. Madariaga 1997-05-29 deleted _refine_ls_Fourier_term and _refine_ls_Fourier_term_code G. Madariaga 1997-06-03 deleted _atom_site_coeff_, _atom_site_Fourier_label_, _atom_site_Fourier_phase_ G. Madariaga 1997-06-03 added the new datanames _atom_site_Fourier_ according to David's suggestions G. Madariaga 1997-07-14 complete revision of _atom_site_Fourier_ items G. Madariaga 1997-07-18 added the new datanames _atom_site_spec_func_disp_label, _atom_site_spec_func_occ_label, _atom_site_spec_func_temp_label G. Madariaga 1997-07-18 *_special_func_ -> *_spec_func_ *_special_par_ -> *_spec_param_ *_special_param_ -> *_spec_param_ G. Madariaga 1997-07-18 deleted *_special_npar_ G. Madariaga 1997-07-18 _atom_site_spec_label_ substituted by _atom_site_spec_param_ added the following parent/child relationships _refine_ls_spec_param_disp_code and _atom_site_spec_param_disp_code, _refine_ls_spec_param_occ_code and _atom_site_spec_param_occ_code, _refine_ls_spec_param_temp_code and _atom_site_spec_param_temp_code G. Madariaga 1997-07-18 redefined _atom_site_phason_label, added _atom_site_phason_formula G. Madariaga 1997-07-21 added _refine_ls_spec_param_rot_ and _atom_site_spec_param_rot_, together with the corresponding parent/child links. G. Madariaga 1997-07-21 added _audit_link_external_block_ items G. Madariaga 1997-07-21 added _reflns_shell_by_class_ items G. Madariaga 1997-07-22 added _atom_site_spec_func_disp_axis and _atom_site_spec_func_rot_axis G. Madariaga 1997-07-22 added new *_wave_vector *_wave_vector_seq_id and *_wave_vector_ items G. Madariaga 1997-07-22 added *_temp_element_ items G. Madariaga 1997-07-23 *_sup_spac_sy_ items reworded as *_superspace_symm_. _refine_ls_mod_funct_description reworded as _refine_ls_modulation_function. G. Madariaga 1997-07-23 *_wave_vector_ items changed: defined generic _atom_site_Fourier_wave_vector_ and new link/parent relationships with *_disp_wave_vector_seq_id, *_occ_wave_vector_seq_id, *_rot_wave_vector_seq_id, *_temp_wave_vector_seq_id. G. Madariaga 1997-07-24 added _atom_site_spec_param_temp_B and _atom_site_spec_param_temp_U G. Madariaga 1997-07-24 ********Cyclops test passed*********** G. Madariaga 1997-07-28 _refine_ls_subsystem_ items renamed to _cell_subsystem_. _cell_numb_of_subsystems renamed to _cell_subsystem_number G. Madariaga 1997-07-29 _cell_reciprocal_basis_vect_numb renamed to _cell_reciprocal_basis_vect_number. _diffrn_reflns_number_of_classes renamed to _diffrn_reflns_class_number G. Madariaga 1997-11-12 References to the B form of temperature factors removed I.D. Brown 1997-11-12 Some spelling mistakes corrected. I.D. Brown 1997-12-12 _atom_site_Fourier_disp_sin removed from _list_reference of _atom_site_Fourier_disp_cos. _atom_site_Fourier_disp_phase removed from _list_reference of _atom_site_Fourier_disp_modulus. _atom_site_Fourier_disp_modulus removed from _list_reference of _atom_site_Fourier_disp_phase. _atom_site_Fourier_disp_cos removed from _list_reference of _atom_site_Fourier_disp_sin. _atom_site_Fourier_occ_sin removed from _list_reference of _atom_site_Fourier_occ_cos. _atom_site_Fourier_occ_phase removed from _list_reference of _atom_site_Fourier_occ_modulus. _atom_site_Fourier_occ_modulus removed from _list_reference of _atom_site_Fourier_occ_phase. _atom_site_Fourier_occ_cos removed from _list_reference of _atom_site_Fourier_occ_sin. _atom_site_Fourier_rot_sin removed from _list_reference of _atom_site_Fourier_rot_cos. _atom_site_Fourier_rot_phase removed from _list_reference of _atom_site_Fourier_rot_modulus. _atom_site_Fourier_rot_modulus removed from _list_reference of _atom_site_Fourier_rot_phase. _atom_site_Fourier_rot_cos removed from _list_reference of _atom_site_Fourier_rot_sin. _atom_site_Fourier_temp_sin_U_ removed from _list_reference of _atom_site_Fourier_cos_U_. _atom_site_Fourier_temp_phase_U_ removed from _list_reference of _atom_site_Fourier_modulus_U_. _atom_site_Fourier_temp_modulus_U_ removed from _list_reference of _atom_site_Fourier_phase_U_. _atom_site_Fourier_temp_cos_U_ removed from _list_reference of _atom_site_Fourier_sin_U_. B. McMahon P. Edgington 1997-12-12 Several typos corrected P. Edgington 1997-12-12 Tabs removed P. Edgington 1997-12-15 _enumeration_range 0.0: added to the following items: _atom_site_Fourier_disp_modulus _atom_site_Fourier_occ_modulus _atom_site_Fourier_rot_modulus _atom_site_Fourier_temp_modulus_U_ _atom_site_phason_coeff _cell_wave_vector_pressure_ _cell_wave_vector_temp_ _refine_ls_overall_phason_coeff. _enumeration_range 0: added to the following items: _diffrn_reflns_by_class_number _reflns_shell_by_class_number_measured_all _reflns_shell_by_class_number_measured_obs _enumeration_range 1:192 added to _symmetry_equiv_position_number _enumeration_range 1.1: added to _symmetry_superspace_group_numb_IT P. Edgington 1997-12-15 'obs' and 'observed' changed to 'gt'. References to '_reflns_observed_criterion' changed to '_reflns_threshold_expression' B. McMahon 1997-12-15 Items including *_superspace_symm_, _superspace_ and _symmetry_, renamed to _ssg_symmetry_ or _symmetry_ssg_ (where appropriate). 'ssg' holds for 'superspace group' I.D. Brown G. Madariaga B. McMahon 1997-12-15 _symmetry_ssg_numb_WJJ renamed to _symmetry_ssg_code_WJJ G. Madariaga 1997-12-16 _atom_site_mod_refinement_flags split into _atom_site_disp_refinement_flag, _atom_site_occ_refinement_flag, _atom_site_temp_refinement_flag I.D. Brown P. Edgington 1997-12-17 The following items: _atom_site_spec_param_disp_code, _atom_site_spec_param_occ_code, _atom_site_spec_param_rot_code, _atom_site_spec_param_temp_code, _atom_site_spec_param_disp, _atom_site_spec_param_occ, _atom_site_spec_param_rot, _atom_site_spec_param_temp_U, _cell_matrix_W_ renamed as: _atom_site_spec_func_disp_param_code, _atom_site_spec_func_occ_param_code, _atom_site_spec_func_rot_param_code, _atom_site_spec_func_temp_param_code, _atom_site_spec_func_disp_param, _atom_site_spec_func_occ_param, _atom_site_spec_func_rot_param, _atom_site_spec_func_temp_param_U, _cell_subsystem_matrix_W_ for a better introduction of new categories G. Madariaga 1997-12-18 new categories defined: ATOM_SITE_FOURIER_DISP, ATOM_SITE_FOURIER_OCC, ATOM_SITE_FOURIER_ROT, ATOM_SITE_FOURIER_TEMP, ATOM_SITE_FOURIER-WAVE_VECTOR, ATOM_SITE_SPEC_FUNC_DISP, ATOM_SITE_SPEC_FUNC_OCC, ATOM_SITE_SPEC_FUNC_ROT, ATOM_SITE_SPEC_FUNC_TEMP, CELL_SUBSYSTEM, CELL_WAVE_VECTOR, DIFFRN_REFLNS_CLASS, REFINE_LS_CLASS, REFINE_LS_SPEC_FUNC_DISP, REFINE_LS_SPEC_FUNC_OCC, REFINE_LS_SPEC_FUNC_ROT, REFINE_LS_SPEC_FUNC_TEMP, REFINE_LS_SPEC_PARAM_DISP, REFINE_LS_SPEC_PARAM_OCC, REFINE_LS_SPEC_PARAM_ROT, REFINE_LS_SPEC_PARAM_TEMP, REFLNS_CLASS, REFINE_SHELL_CLASS, SYMMETRY_SSG_EQUIV B. McMahon 1997-12-18 added the appropriate items belonging to CATEGORY_OVERVIEW and some examples. Dictionary arranged a la Core. G. Madariaga 1997-12-18 ********vcif test passed*********** G. Madariaga 1998-01-08 *_U_ items converted to *_U (redundancy) G. Madariaga 1998-05-20 Major changes: The abbreviation 'temp' for 'temperature factor' has been substituted by 'U'. It affects the following categories and datanames: ATOM_SITE_FOURIER_TEMP _atom_site_Fourier_temp_label _atom_site_Fourier_temp_element_U _atom_site_Fourier_temp_cos_U _atom_site_Fourier_temp_modulus_U _atom_site_Fourier_temp_phase_U _atom_site_Fourier_temp_sin_U _atom_site_Fourier_temp_wave_vector_seq_id ATOM_SITE_SPEC_FUNC_TEMP _atom_site_spec_func_temp_element_U _atom_site_spec_func_temp_label _atom_site_spec_func_temp_param_code _atom_site_spec_func_temp_param_U REFINE_LS_SPEC_FUNC_TEMP _refine_ls_spec_func_temp _refine_ls_spec_func_temp_code REFINE_LS_SPEC_PARAM_TEMP _refine_ls_spec_param_temp _refine_ls_spec_param_temp_code _diffrn_reflns_by_class_number renamed to _diffrn_reflns_class_number_of_reflns _reflns_by_class_number_ renamed to _reflns_class_number_of_reflns_ The part '_by_class' has been substituted by 'class' for a better link to the category name. Affected datanames are: _diffrn_reflns_by_class_av_R_eq _diffrn_reflns_by_class_av_sgI/I _diffrn_reflns_by_class_number _diffrn_reflns_by_class_th_ _refine_ls_by_class_res_ _refine_ls_by_class_R_factor_ _refine_ls_by_class_R_Fsqd_factor _refine_ls_by_class_R_I_factor _refine_ls_by_class_wR_factor_ _reflns_by_class_number_ _reflns_shell_by_class_d_res_ _reflns_shell_by_class_meanI_over_sigI_ _reflns_shell_by_class_number_measured_ _reflns_shell_by_class_number_possible _reflns_shell_by_class_number_unique_ _reflns_shell_by_class_percent_possible_ _reflns_shell_by_class_Rmerge_ *_extra_index_ renamed to *_index_m_. list of affected datanames: _diffrn_refln_extra_index_ _diffrn_reflns_limit_extra_index_ _diffrn_standard_refln_extra_index_ _exptl_crystal_face_extra_index_ _refln_extra_index_ _reflns_limit_extra_index_ _diffrn_reflns_class renamed to _diffrn_reflns_class_description. _diffrn_reflns_class_number renamed to _diffrn_reflns_number_of_classes. _diffrn_reflns_sat_maximum_order renamed to _diffrn_reflns_satellite_order_max. _diffrn_symmetry renamed to _diffrn_symmetry_description _refine_ls_class_wR_factor_gt removed. _symmetry_ssg_equiv_position_number renamed to _symmetry_ssg_equiv_positions_number. I.D. Brown 1998-05-20 Less major and minor changes: Several examples looped correctly. Some typos corrected. I.D. Brown 1998-05-21 _enumeration_range of _atom_site_rot_modulus changed from 0.0:360.0 to 0.0: Added _enumeration_default 0 to _cell_subsystem_matrix_W_ I.D. Brown 1998-05-21 More major changes: _disp substituted by _displace since the latter abbreviation already exists in coreCIF. However some datanames (like _atom_site_Fourier_displace_wave_vector_seq_id) are probably too long. Let's try anyway. _atom_site_Fourier_displace_, _atom_site_Fourier_occ_, _atom_site_Fourier_rot_ and _atom_site_Fourier_U_ items renamed to: _atom_site_displace_Fourier_, _atom_site_occ_Fourier_, _atom_site_rot_Fourier_ and _atom_site_U_Fourier_. The corresponding categories have been similarly changed I.D. Brown 1998-05-21 _atom_site_Fourier_wave_vector_seq_id included as _list_reference of _atom_site_Fourier_wave_vector_ G. Madariaga 1998-05-21 *_spec_func_ -> *_special_func_ I.D. Brown 1998-05-22 *_spec_param_ -> *_special_param_ I.D. Brown 1998-05-22 _atom_site_special_func_displace_, _atom_site_special_func_occ_, _atom_site_special_func_rot_ and _atom_site_special_func_U_ items renamed to: _atom_site_displace_special_func_, _atom_site_occ_special_func_, _atom_site_rot_special_func_ and _atom_site_U_special_func_. _refine_ls_special_func_displace_, _refine_ls_special_func_occ_, _refine_ls_special_func_rot_ and _refine_ls_special_func_U_ items renamed to: _refine_ls_displace_special_func_, _refine_ls_occ_special_func_, _refine_ls_rot_special_func_ and _refine_ls_U_special_func_. _refine_ls_special_param_displace_, _refine_ls_special_param_occ_, _refine_ls_special_param_rot_ and _refine_ls_special_param_U_ items renamed to: _refine_ls_displace_special_param_, _refine_ls_occ_special_param_, _refine_ls_rot_special_param_ and _refine_ls_U_special_param_. The corresponding categories have been similarly changed G. Madariaga 1998-05-22 *_Fourier_label -> *_Fourier_atom_site_label *_special_func_label -> *_special_func_atom_site_label 'element' referred to the temperature factor U changed to 'tens_elem' I.D. Brown 1998-05-25 *_refinement_flag -> *_modulation_flag I.D. Brown 1998-05-25 _refine_ls_*_special_param_ items renamed to _refine_ls_*_special_func_param_ G. Madariaga 1998-05-26 _refine_ls_restrained_wR_gt deleted G. Madariaga 1998-05-27 _diffrn_reflns_th_ renamed to _diffrn_reflns_class_d_res_ I.D. Brown 1998-05-27 _symmetry_ssg_equiv_pos_as_fract_coord renamed to _symmetry_ssg_equiv_pos_as_xyz I.D. Brown 1998-08-03 Fixed some typos; removed global_ block B. McMahon 1998-08-04 Moved _diffrn_pressure_history and _diffrn_thermal_history to core as _exptl_crystal_pressure_history and _exptl_crystal_thermal_history; moved _diffrn_symmetry_description and REFINE_LS_CLASS to core B. McMahon 1998-12-08 Version spellchecked and checked with vcif and cyclops, then returned to Gotzon B. McMahon 1998-12-23 Categories involving special functions cross- referenced. Some examples enlarged. I.D. Brown 1998-12-23 Some items and categories alphabetically reordered. G. Madariaga 1998-12-23 _atom_site_phason_label renamed to _atom_site_phason_atom_site_label G. Madariaga 1998-12-23 _diffrn_reflns_number_of_classes removed. G. Madariaga 1998-12-23 Merging of the following pairs of definitions: _reflns_shell_class_d_res_high and _reflns_shell_class_d_res_low _reflns_shell_class_meanI_over_sigI_all and _reflns_shell_class_meanI-over_sigI_gt _reflns_shell_class_number_measured_all and _reflns_shell_class_number_measured_gt _reflns_shell_class_number_unique_all and _reflns_shell_class_number_unique_gt _reflns_shell_class_percent_possible_all and _reflns_shell_class_percent_possible_gt _reflns_shell_class_Rmerge_F_all and _reflns_shell_class_Rmerge_F_gt _reflns_shell_class_Rmerge_I_all and _reflns_shell_class_Rmerge_I_gt. H. Flack 1998-12-27 Modified the definitions of: _atom_site_Fourier_wave_vector_, _cell_wave_vector_, _cell_subsystem_matrix_W_, _symmetry_ssg_name, _symmetry_ssg_name_IT and _symmetry_ssg_name_WJJ G. Madariaga 1999-01-14 Added the following datanames: _atom_site_phason_subsystem_code _atom_site_aniso_subsystem_code _atom_site_displace_Fourier_subsystem_code _atom_site_occ_Fourier_subsystem_code _atom_site_rot_Fourier_subsystem_code _atom_site_U_Fourier_subsystem_code _atom_site_displace_special_func_subsystem_code _atom_site_occ_special_func_subsystem_code _atom_site_rot_special_func_subsystem_code _atom_site_U_special_func_subsystem_code _geom_angle_atom_site_subsystem_code_ _geom_bond_atom_site_subsystem_code_ _geom_contact_atom_site_subsystem_code_ _geom_torsion_atom_site_subsystem_code_ V. Petricek 1999-01-24 More examples added to ATOM_SITE_DISPLACE_FOURIER G. Madariaga 1999-02-28 _enumeration list of: _atom_site_displace_Fourier_axis, _atom_site_rot_Fourier_axis, _atom_site_displace_special_func_axis and _atom_site_rot_special_func_axis enlarged to cover arbitrary axes different from the crystallographic ones. G. Madariaga 1999-02-28 New datanames: _atom_site_displace_Fourier_axes_description, _atom_site_rot_Fourier_axes_description, _atom_site_displace_special_func_axes_description and _atom_site_rot_special_func_axes_description. G. Madariaga 1999-02-28 Modified the definitions of: _atom_site_displace_Fourier_cos, _atom_site_displace_Fourier_modulus and _atom_site_displace_Fourier_sin G. Madariaga 1999-02-28 A new example added to ATOM_SITE_ROT_FOURIER and ATOM_SITE_DISPLACE_FOURIER G. Madariaga 1999-04-01 Some cosmetic rearrangement of line endings to improve the formatted version B. McMahon 1999-04-19 DIFFRN_REFLNS_CLASS and REFLNS_CLASS removed (already in cif_core.dic 2.1) _atom_site_Fourier_wave_vector renamed to _atom_site_Fourier_wave_vector_description _cell_reciprocal_basis renamed to _cell_reciprocal_basis_description _cell_subsystem renamed to _cell_subsystem_description _refine_ls_hydrogen_mod_param renamed to _refine_ls_hydrogen_mod_flag _refine_ls_*_special_func renamed to _refine_ls_*_special_func_description. I.D. Brown 1999-04-19 _symmetry_equiv_position_number: _enumeration_range 1:192 changed to _enumeration_range 1: I.D. Brown 1999-04-19 _refine_ls_*_special_func_param renamed to _refine_ls_*_special_func_param_description. G. Madariaga 1999-07-26 New datanames: _atom_site_modulation_global_phase_t_ G. Madariaga 1999-07-29 A caution about the names of the items belonging to SYMMETRY and SYMMETRY_SSG_EQUIV categories I.D. Brown 1999-07-29 Definition of _atom_site_Fourier_wave_vector_ reworded G. Madariaga 1999-07-29 Definition of _cell_subsystem_matrix_W_ completely reworded G. Madariaga 1999-07-29 ********vcif test passed*********** G. Madariaga 2000-04-20 merged Gotzon's revisions/my cosmetic changes B. McMahon 2000-07-06 _aver -> _av in several _geom definitions _type_construct entries commented out pending some software implementation of _type_construct validation new categories added in several cases to house data items that give collective descriptions of other items individually looped together; new categories are ATOM_SITES_DISPLACE_FOURIER, ATOM_SITES_DISPLACE_SPECIAL_FUNC, ATOM_SITES_ROT_FOURIER, ATOM_SITES_ROT_SPECIAL_FUNC, CELL_WAVE_VECTORS several stylistic and punctuation changes B. McMahon 2000-07-19 Some further changes during COMCIFS review: removed _audit_link_external_block_code and *_description pending reworking of core AUDIT_LINK category to include external blocks. Description of the recommended usage for block codes in modulated structures moved to the discussion in data_audit_link_[ms]. [ms] added consistently to category descriptions specific to this dictionary REFLNS_SHELL_CLASS category removed because this functionality is met in the Core by REFLNS_CLASS moved _refine_ls_F_calc_accuracy, *_details, *_formula, _refine_ls_restrained_wR_all, *_weighting_scheme to core _refine_ls_hydrogen_mod_flag, _refine_ls_modulation_func_description, _refine_ls_overall_phason_coeff, _refine_ls_overall_phason_formula renamed as _refine_ls_mod_hydrogen_treatment, _refine_ls_mod_func_description, _refine_ls_mod_overall_phason_coeff, _refine_ls_mod_overall_phason_formula, respectively First attempt to rename symmetry data names in with the symcif proposals by changing _symmetry_ to _space_group_ throughout. The thinking is that the _ssg_ flag will indicate superspace group within the existing (draft) SPACE_GROUP category. I.D.Brown suggests that there is no need for a special category for equivalent positions; but I'm not sure at this stage, and retain Gotzon's proposal until further consideration is given to how to phase out the old core _symmetry_ names _symmetry_ssg_equiv_pos_as_xyz renamed _space_group_ssg_equiv_pos_algebraic for greater generality Added example to _space_group_ssg_code_WJJ B. McMahon 2000-10-16 Some additional changes: -symmetry items. Changes consistent with cif_sym.0.07: _space_group_ssg_numb_IT changed to _space_group_ssg_IT_number. SPACE_GROUP_SSG_EQUIV category changed to SPACE_GROUP_SYMOP. _space_group_ssg_equiv_pos_algebraic, _space_group_ssg_equiv_pos_seg_id changed to _space_group_symop_ssg_operation_algebraic, _space_group_symop_ssg_id. _space_group_equivalent_position_number changed to _space_group_symop_ssg_operations_number and therefore changed from SPACE_GROUP to SPACE_GROUP_SYMOP 'equivalent position' replaced by 'symmetry operation' where neccessary (see _geom_*_site_symmetry_ items). -New category ATOM_SITES_MODULATION. It contains only the _atom_sites_modulation_global_phase_t_ items. -Some minors changes. Reference to JANA98 changed to JANA2000. Some references corrected. G. Madariaga 2001-04-19 Treatment of special functions completely changed. The categories: ATOM_SITE_ROT_SPECIAL_FUNC ATOM_SITE_U_SPECIAL_FUNC ATOM_SITES_DISPLACE_SPECIAL_FUNC ATOM_SITES_ROT_SPECIAL_FUNC REFINE_LS_DISPLACE_SPECIAL_FUNC REFINE_LS_DISPLACE_SPECIAL_FUNC_PARAM REFINE_LS_OCC_SPECIAL_FUNC REFINE_LS_OCC_SPECIAL_FUNC_PARAM REFINE_LS_ROT_SPECIAL_FUNC REFINE_LS_ROT_SPECIAL_FUNC_PARAM REFINE_LS_U_SPECIAL_FUNC REFINE_LS_U_SPECIAL_FUNC_PARAM have been removed. The categories ATOM_SITE_DISPLACE_SPECIAL_FUNC and ATOM_SITE_OCC_SPECIAL_FUNC have suffered the following changes: _atom_site_displace_special_func_axis, _atom_site_displace_special_func_param, _atom_site_displace_special_func_param_code, _atom_site_displace_occ_func_param, _atom_site_displace_occ_func_param_code have been removed and substituted by: _atom_site_displace_special_func_sawtooth_, _atom_site_occ_special_func_crenel_. All the examples have been accordingly changed. The categories: ATOM_SITE_DISPLACE_FOURIER, ATOM_SITE_OCC_FOURIER, ATOM_SITE_ROT_FOURIER, ATOM_SITE_U_FOURIER have been split. There are four new categories: ATOM_SITE_DISPLACE_FOURIER_PARAM, ATOM_SITE_OCC_FOURIER_PARAM, ATOM_SITE_ROT_FOURIER_PARAM, ATOM_SITE_U_FOURIER_PARAM linked with the former ones through two new items: _atom_site_displace_Fourier_id, _atom_site_displace_Fourier_param_id which are the _list_reference for the all the items in each category. The examples have been changed and some definitions slightly reworded. Added the new category ATOM_SITE_PHASON. Some cosmetic changes. I.D. Brown J.Westbrook 2001-05-12 *_subsystem_code items deleted except for _atom_site_subsystem_code; corrected _list_reference for _atom_site_Fourier_wave_vector_description and _list_link_parent for _atom_site_U_Fourier_param_id; moved _space_group_symop_ssg_operations_number to category space_group as _space_group_ssg_symops_number (all suggestions of IDB) B. McMahon 2001-05-28 _space_group_ssg_symops_number and _cell_reciprocal_basis_vect_number now appear as comments. They are only useful for some _type_construct regex. _cell_reciprocal_basis_vect_number has been substituted by (_cell_modulation_dimension + 3) in some definitions. G. Madariaga 2002-02-28 Definitions of: _space_group_[ms], _space_group_ssg_name, _space_group_ssg_name_IT, _space_group_ssg_name_WJJ and _space_group_symop_[ms] reworded according to the rules given in the dictionary cif_sym 1.0. G. Madariaga 2002-02-04 Release version 1.0. IUCr (B. McMahon) 2002-03-04 Cosmetic edits for formatted version B. McMahon 2004-06-10 Further cosmetic edits for formatting in International Tables Volume G B. McMahon 2005-01-06 Some realphabetisation B. McMahon 2005-01-17 NJ Ashcroft: minor corrections to hyphenation, spelling and punctuation _audit_link_[ms]: definition edited slightly _cell_wave_vectors_pressure_, _cell_wave_vectors_temp_: definition edited slightly _exptl_crystal_type_of_structure: definition edited _space_group_ssg_IT_number, data_space_group_ssg_name_IT: reference to Vol. C updated _geom_torsion_: reference changed from Endeavour to Experientia 2005-03-27 Addition of changes included in ITCG chapter 4.3 G. Madariaga 2005-06-16 Category overviews added for all categories NJ Ashcroft
