From 1baa3ce1b84c6bc666ebf3fe9eaba4856be358c9 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Sun, 29 Jan 2023 06:13:07 +0200 Subject: [PATCH 1/4] Update description of _atom_site.disorder_* items to allow compositional disorder. --- cif_core.dic | 82 +++++++++++++++++++++++++++++++++++++--------------- 1 file changed, 58 insertions(+), 24 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 1488c47..e991584 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10,7 +10,7 @@ data_CORE_DIC _dictionary.title CORE_DIC _dictionary.class Instance _dictionary.version 3.2.0 - _dictionary.date 2023-01-16 + _dictionary.date 2023-01-29 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.1.0 @@ -20547,15 +20547,14 @@ save_atom_site.disorder_assembly _definition.id '_atom_site.disorder_assembly' _alias.definition_id '_atom_site_disorder_assembly' - _definition.update 2021-10-27 + _definition.update 2023-01-29 _description.text ; - A code which identifies a cluster of atoms that show long range - positional disorder but are locally ordered. Within each such - cluster of atoms, _atom_site.disorder_group is used to identify - the sites that are simultaneously occupied. This field is only - needed if there is more than one cluster of disordered atoms - showing independent local order. + A code which identifies a cluster of atoms that show long range disorder + but are locally ordered. Within each such cluster of atoms, + _atom_site.disorder_group is used to identify the sites that are + simultaneously occupied. This field is only needed if there is more than + one cluster of disordered atoms showing independent local order. ; _name.category_id atom_site _name.object_id disorder_assembly @@ -20567,9 +20566,23 @@ save_atom_site.disorder_assembly loop_ _description_example.case _description_example.detail - A 'Disordered methyl assembly with groups 1 and 2.' - B 'Disordered sites related by a mirror.' - S 'Disordered sites independent of symmetry.' + A +; + Disordered methyl assembly with groups 1 and 2. +; + B +; + Disordered sites related by a mirror. +; + C +; + Assembly with groups that describe alternative compositions of a + compositionally disordered site. +; + S +; + Disordered sites independent of symmetry. +; save_ @@ -20577,17 +20590,20 @@ save_atom_site.disorder_group _definition.id '_atom_site.disorder_group' _alias.definition_id '_atom_site_disorder_group' - _definition.update 2021-10-27 + _definition.update 2023-01-29 _description.text ; - A code that identifies a group of positionally disordered atom - sites that are locally simultaneously occupied. Atoms that are - positionally disordered over two or more sites (e.g. the H - atoms of a methyl group that exists in two orientations) can - be assigned to two or more groups. Sites belonging to the same - group are simultaneously occupied, but those belonging to - different groups are not. A minus prefix (e.g. "-1") is used to - indicate sites disordered about a special position. + A code that identifies a group of disordered atom sites that are locally + simultaneously occupied. Atoms that are positionally disordered over two or + more sites (e.g. the H atoms of a methyl group that exists in two + orientations) should be assigned to two or more groups. Similarly, atoms + that describe a specific alternative composition of a compositionally + disordered site should be assigned to a distinct disorder group (e.g. a site + that is partially occupied by Mg and Mn atoms should be described by + assigning the Mg atom to one group and the Mn atom to another group). Sites + belonging to the same group are simultaneously occupied, but those belonging + to different groups are not. A minus prefix (e.g. "-1") is used to indicate + sites disordered about a special position. ; _name.category_id atom_site _name.object_id disorder_group @@ -20599,9 +20615,23 @@ save_atom_site.disorder_group loop_ _description_example.case _description_example.detail - 1 'Unique disordered site in group 1.' - 2 'Unique disordered site in group 2.' - -1 'Symmetry-independent disordered site.' + 1 +; + Unique disordered site in group 1. +; + 2 +; + Unique disordered site in group 2. +; + 3 +; + Group describes a specific alternative composition of a compositionally + disordered site. +; + -1 +; + Symmetry-independent disordered site.' +; save_ @@ -26864,7 +26894,7 @@ save_ Changed the content type of the _journal.paper_doi data item from 'Code' to 'Text' and added an example case. ; - 3.2.0 2023-01-16 + 3.2.0 2023-01-29 ; Added data names to allow multi-data-block expression of data sets. @@ -26901,4 +26931,8 @@ save_ Changed the _exptl_crystal.colour data item from a list to a text string to restore compatibility with the DDL1 version of the dictionary. + + Updated the descriptions of the _atom_site.disorder_assembly and + _atom_site.disorder_group data items to also apply to compositional + disorder. ; From bf95da1a7e48594d0be1a58207591d4db3cbd4e6 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Sun, 29 Jan 2023 07:19:56 +0200 Subject: [PATCH 2/4] Add an example of a relatively simple compositional disorder. --- examples/simple-compositional-disorder.cif | 131 +++++++++++++++++++++ 1 file changed, 131 insertions(+) create mode 100644 examples/simple-compositional-disorder.cif diff --git a/examples/simple-compositional-disorder.cif b/examples/simple-compositional-disorder.cif new file mode 100644 index 0000000..385dae1 --- /dev/null +++ b/examples/simple-compositional-disorder.cif @@ -0,0 +1,131 @@ +## +# The example file showcases the use of the _atom_site_disorder_assembly and +# _atom_site_disorder_group data items to describe positional disorder. +# +# This file was adapted from COD entry 7705884. The full version of the original +# file is available at https://www.crystallography.net/cod/7705884.html. +## +data_7705884 +loop_ +_publ_author.id +_publ_author.name +1 'Li, Ang' +2 'Chamoreau, Lise-Marie' +3 'Baptiste, Beno\^it' +4 'Li, Yanling' +5 'Journaux, Yves' +6 'Lisnard, Laurent' +_publ.section_title +; + Solvothermal synthesis, structure and magnetic properties of heterometallic + coordination polymers based on a phenolato-oxamato co-bidentate-tridentate + ligand +; +_journal.issue 2 +_journal.name_full 'Dalton transactions' +_journal.page_first 681 +_journal.page_last 688 +_journal.paper_doi 10.1039/d0dt03269g +_journal.volume 50 +_journal.year 2021 +_chemical_formula.moiety 'C16 H21 Co0.78 Cu Mn0.22 N3 O8' +_chemical_formula.sum 'C16 H21 Co0.78 Cu Mn0.22 N3 O8' +_chemical_formula.weight 504.94 +_space_group.crystal_system monoclinic +_space_group.IT_number 14 +_space_group.name_Hall '-P 2ybc' +_space_group.name_H-M_alt 'P 1 21/c 1' +_cell.angle_alpha 90 +_cell.angle_beta 98.2690(10) +_cell.angle_gamma 90 +_cell.formula_units_Z 4 +_cell.length_a 15.2626(4) +_cell.length_b 8.4325(2) +_cell.length_c 16.0027(4) +loop_ +_space_group_symop.id +_space_group_symop.operation_xyz +1 x,y,z +2 -x,y+1/2,-z+1/2 +3 -x,-y,-z +4 x,-y-1/2,z-1/2 +loop_ +_atom_site.label +_atom_site.type_symbol +_atom_site.fract_x +_atom_site.fract_y +_atom_site.fract_z +_atom_site.U_iso_or_equiv +_atom_site.adp_type +_atom_site.occupancy +_atom_site.site_symmetry_order +_atom_site.calc_flag +_atom_site.refinement_flags_posn +_atom_site.refinement_flags_adp +_atom_site.refinement_flags_occupancy +_atom_site.disorder_assembly +_atom_site.disorder_group +Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 0.02230(10) Uani 1 1 d . . . . . +Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.02009(11) Uani 0.78(3) 1 d . . P A 1 +Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.02009(11) Uani 0.22(3) 1 d . . P A 2 +O1 O 0.85532(9) 0.95747(19) 0.28965(9) 0.0262(3) Uani 1 1 d . . . . . +O2 O 0.84868(9) 0.94662(19) 0.14953(8) 0.0254(3) Uani 1 1 d . . . . . +O3 O 0.69112(9) 0.79461(19) 0.13699(8) 0.0239(3) Uani 1 1 d . . . . . +O4 O 0.69794(9) 0.79008(19) 0.44406(8) 0.0236(3) Uani 1 1 d . . . . . +O5 O 0.85288(11) 1.0113(2) 0.46147(9) 0.0313(4) Uani 1 1 d . . . . . +O6 O 0.84257(11) 0.8802(2) 0.58130(9) 0.0295(4) Uani 1 1 d . . . . . +O7 O 0.86601(11) 0.6334(2) 0.45262(10) 0.0313(4) Uani 1 1 d . . . . . +O8 O 0.72180(11) 0.4432(2) 0.50465(10) 0.0330(4) Uani 1 1 d . . . . . +N1 N 0.70756(11) 0.8015(2) 0.28380(10) 0.0211(4) Uani 1 1 d . . . . . +N2 N 0.92033(13) 0.4602(2) 0.36422(12) 0.0300(4) Uani 1 1 d . . . . . +N3 N 0.65546(14) 0.2080(3) 0.52187(15) 0.0411(5) Uani 1 1 d . . . . . +C1 C 0.81909(13) 0.9180(3) 0.21661(12) 0.0212(4) Uani 1 1 d . . . . . +C2 C 0.73018(13) 0.8289(2) 0.20900(12) 0.0198(4) Uani 1 1 d . . . . . +C3 C 0.63267(13) 0.7223(3) 0.30454(13) 0.0220(4) Uani 1 1 d . . . . . +C4 C 0.56538(15) 0.6514(3) 0.24925(14) 0.0310(5) Uani 1 1 d . . . . . +H4 H 0.5664 0.6550 0.1913 0.037 Uiso 1 1 calc R . . . . +C5 C 0.49675(15) 0.5753(3) 0.28094(16) 0.0356(6) Uani 1 1 d . . . . . +H5 H 0.4522 0.5258 0.2443 0.043 Uiso 1 1 calc R . . . . +C6 C 0.49443(15) 0.5729(3) 0.36720(16) 0.0341(5) Uani 1 1 d . . . . . +H6 H 0.4480 0.5220 0.3880 0.041 Uiso 1 1 calc R . . . . +C7 C 0.56015(15) 0.6453(3) 0.42269(14) 0.0307(5) Uani 1 1 d . . . . . +H7 H 0.5572 0.6442 0.4803 0.037 Uiso 1 1 calc R . . . . +C8 C 0.63071(14) 0.7197(3) 0.39244(13) 0.0227(4) Uani 1 1 d . . . . . +C9 C 0.87010(14) 0.9914(3) 0.54080(13) 0.0259(5) Uani 1 1 d . . . . . +C10 C 0.92935(18) 1.1145(3) 0.58768(15) 0.0376(6) Uani 1 1 d . . . . . +H10A H 0.9663 1.1605 0.5504 0.056 Uiso 1 1 calc GR . . . . +H10B H 0.9658 1.0658 0.6346 0.056 Uiso 1 1 calc GR . . . . +H10C H 0.8938 1.1958 0.6080 0.056 Uiso 1 1 calc GR . . . . +C11 C 0.88724(16) 0.4980(3) 0.43243(15) 0.0345(6) Uani 1 1 d . . . . . +H11 H 0.8788 0.4159 0.4693 0.041 Uiso 1 1 calc R . . . . +C12 C 0.93672(17) 0.5799(3) 0.30285(15) 0.0339(5) Uani 1 1 d . . . . . +H12A H 0.8930 0.5711 0.2536 0.051 Uiso 1 1 calc GR . . . . +H12B H 0.9945 0.5642 0.2873 0.051 Uiso 1 1 calc GR . . . . +H12C H 0.9335 0.6834 0.3272 0.051 Uiso 1 1 calc GR . . . . +C13 C 0.9411(2) 0.2972(3) 0.3451(2) 0.0471(7) Uani 1 1 d . . . . . +H13A H 1.0036 0.2873 0.3442 0.071 Uiso 1 1 calc GR . . . . +H13B H 0.9096 0.2684 0.2910 0.071 Uiso 1 1 calc GR . . . . +H13C H 0.9238 0.2283 0.3876 0.071 Uiso 1 1 calc GR . . . . +C14 C 0.70103(16) 0.3351(3) 0.54919(16) 0.0349(6) Uani 1 1 d . . . . . +H14 H 0.7189 0.3435 0.6071 0.042 Uiso 1 1 calc R . . . . +C15 C 0.6232(3) 0.1909(4) 0.4325(2) 0.0685(10) Uani 1 1 d . . . . . +H15A H 0.5605 0.2089 0.4228 0.103 Uiso 1 1 calc GR . . . . +H15B H 0.6357 0.0857 0.4145 0.103 Uiso 1 1 calc GR . . . . +H15C H 0.6522 0.2668 0.4011 0.103 Uiso 1 1 calc GR . . . . +C16 C 0.6323(2) 0.0858(4) 0.5784(2) 0.0627(9) Uani 1 1 d . . . . . +H16A H 0.6608 0.1074 0.6347 0.094 Uiso 1 1 calc GR . . . . +H16B H 0.6515 -0.0154 0.5604 0.094 Uiso 1 1 calc GR . . . . +H16C H 0.5693 0.0844 0.5775 0.094 Uiso 1 1 calc GR . . . . +loop_ +_atom_type.symbol +_atom_type.description +_atom_type.scat_dispersion_real +_atom_type.scat_dispersion_imag +_atom_type.scat_source +C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' From cb3ff1d94be74e6fc38ec4d262ca0211061f0fd4 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Sun, 29 Jan 2023 08:15:46 +0200 Subject: [PATCH 3/4] Add a more complex example of compositional disorder. --- examples/complex-compositional-disorder.cif | 140 ++++++++++++++++++++ 1 file changed, 140 insertions(+) create mode 100644 examples/complex-compositional-disorder.cif diff --git a/examples/complex-compositional-disorder.cif b/examples/complex-compositional-disorder.cif new file mode 100644 index 0000000..a01a238 --- /dev/null +++ b/examples/complex-compositional-disorder.cif @@ -0,0 +1,140 @@ +## +# The example file showcases the use of the _atom_site_disorder_assembly and +# _atom_site_disorder_group data items to describe complex positional disorder. +# Disorder assembly "A" has two groups which describe two different molecular +# entities that consist of multiple atoms (group "1" -- ClO4, group 2 -- NO3). +# +# This file was adapted from COD entry 7228512. The full version of the original +# file is available at https://www.crystallography.net/cod/7228512.html. +## +data_7228512 +loop_ +_publ_author.id +_publ_author.name +1 'Benniston, A. C.' +2 'Melnic, Silvia' +3 'Waddell, Paul G.' +4 'Sova, Sergiu' +_publ.section_title +; + Evolution of Manganese-Calcium Cluster Structures based on Nitrogen and + Oxygen Donor Ligands +; +_journal.name_full CrystEngComm +_journal.paper_doi 10.1039/C7CE00931C +_journal.year 2017 +_chemical_formula.moiety 'C36 H36 Ca2 Cl0.8 Mn2 N9.2 O18.8, C3 H6 O' +_chemical_formula.sum 'C39 H42 Ca2 Cl0.8 Mn2 N9.2 O19.8' +_chemical_formula.weight 1174.82 +_space_group.crystal_system triclinic +_space_group.IT_number 2 +_space_group.name_Hall '-P 1' +_space_group.name_H-M_alt 'P -1' +_cell.angle_alpha 61.595(6) +_cell.angle_beta 79.180(5) +_cell.angle_gamma 68.553(5) +_cell.formula_units_Z 1 +_cell.length_a 10.5975(6) +_cell.length_b 11.4166(7) +_cell.length_c 11.7527(6) +loop_ +_space_group_symop.id +_space_group_symop.operation_xyz +1 x,y,z +2 -x,-y,-z +loop_ +_atom_site.label +_atom_site.type_symbol +_atom_site.fract_x +_atom_site.fract_y +_atom_site.fract_z +_atom_site.U_iso_or_equiv +_atom_site.adp_type +_atom_site.occupancy +_atom_site.site_symmetry_order +_atom_site.calc_flag +_atom_site.refinement_flags_posn +_atom_site.refinement_flags_adp +_atom_site.refinement_flags_occupancy +_atom_site.disorder_assembly +_atom_site.disorder_group +Mn1 Mn 0.59596(4) 0.33918(5) 0.54227(5) 0.02461(16) Uani 1 1 d . U . . . +Ca1 Ca 0.72008(6) 0.57076(7) 0.57318(6) 0.03058(18) Uani 1 1 d . U . . . +O1 O 0.4482(2) 0.2730(2) 0.5895(2) 0.0296(5) Uani 1 1 d . U . . . +O2 O 0.7497(2) 0.3970(2) 0.5044(2) 0.0295(5) Uani 1 1 d . U . . . +O3 O 0.4913(2) 0.4908(2) 0.3885(2) 0.0272(5) Uani 1 1 d . U . . . +O4 O 0.8198(2) 0.6620(3) 0.6788(3) 0.0507(7) Uani 1 1 d . U . . . +O5 O 0.6118(3) 0.7747(3) 0.6230(3) 0.0480(7) Uani 1 1 d . U . . . +O6 O 0.7057(3) 0.8304(4) 0.7299(4) 0.0676(9) Uani 1 1 d . U . . . +N1 N 0.6583(3) 0.1809(3) 0.7235(3) 0.0290(6) Uani 1 1 d . U . . . +N2 N 0.7301(3) 0.2029(3) 0.4524(3) 0.0303(6) Uani 1 1 d . U . . . +N3 N 0.3452(3) 0.5626(3) 0.1883(3) 0.0357(6) Uani 1 1 d . U . . . +N4 N 0.7123(3) 0.7575(3) 0.6778(3) 0.0400(7) Uani 1 1 d . U . . . +C1 C 0.5803(3) 0.0958(3) 0.7761(3) 0.0312(7) Uani 1 1 d . U . . . +C2 C 0.6125(4) -0.0221(4) 0.8948(3) 0.0395(8) Uani 1 1 d . U . . . +H2 H 0.5579 -0.0819 0.9309 0.047 Uiso 1 1 calc R . . . . +C3 C 0.7232(4) -0.0514(4) 0.9590(4) 0.0456(9) Uani 1 1 d . U . . . +H3 H 0.7463 -0.1323 1.0398 0.055 Uiso 1 1 calc R . . . . +C4 C 0.8021(4) 0.0372(4) 0.9060(4) 0.0436(9) Uani 1 1 d . U . . . +H4 H 0.8781 0.0193 0.9507 0.052 Uiso 1 1 calc R . . . . +C5 C 0.7676(3) 0.1514(4) 0.7872(3) 0.0337(7) Uani 1 1 d . U . . . +H5 H 0.8223 0.2111 0.7491 0.040 Uiso 1 1 calc R . . . . +C6 C 0.4627(3) 0.1392(3) 0.6956(3) 0.0339(7) Uani 1 1 d . U . . . +H6A H 0.4769 0.0692 0.6636 0.041 Uiso 1 1 calc R . . . . +H6B H 0.3787 0.1423 0.7494 0.041 Uiso 1 1 calc R . . . . +C7 C 0.8487(3) 0.2277(4) 0.4161(3) 0.0323(7) Uani 1 1 d . U . . . +C8 C 0.9499(4) 0.1554(4) 0.3570(4) 0.0408(8) Uani 1 1 d . U . . . +H8 H 1.0335 0.1744 0.3308 0.049 Uiso 1 1 calc R . . . . +C9 C 0.9261(4) 0.0554(4) 0.3372(4) 0.0447(9) Uani 1 1 d . U . . . +H9 H 0.9938 0.0046 0.2970 0.054 Uiso 1 1 calc R . . . . +C10 C 0.8042(4) 0.0294(4) 0.3757(4) 0.0418(8) Uani 1 1 d . U . . . +H10 H 0.7866 -0.0391 0.3626 0.050 Uiso 1 1 calc R . . . . +C11 C 0.7086(4) 0.1044(4) 0.4333(3) 0.0368(8) Uani 1 1 d . U . . . +H11 H 0.6246 0.0864 0.4607 0.044 Uiso 1 1 calc R . . . . +C12 C 0.8642(3) 0.3391(4) 0.4415(4) 0.0397(8) Uani 1 1 d . U . . . +H12A H 0.9448 0.2978 0.4955 0.048 Uiso 1 1 calc R . . . . +H12B H 0.8802 0.4153 0.3582 0.048 Uiso 1 1 calc R . . . . +C13 C 0.4652(3) 0.5853(3) 0.1572(3) 0.0326(7) Uani 1 1 d . U . . . +C14 C 0.5068(4) 0.6536(4) 0.0301(3) 0.0380(8) Uani 1 1 d . U . . . +H14 H 0.5935 0.6660 0.0122 0.046 Uiso 1 1 calc R . . . . +C15 C 0.4223(4) 0.7033(4) -0.0700(4) 0.0454(9) Uani 1 1 d . U . . . +H15 H 0.4488 0.7504 -0.1575 0.054 Uiso 1 1 calc R . . . . +C16 C 0.2967(4) 0.6820(4) -0.0382(4) 0.0498(9) Uani 1 1 d . U . . . +H16 H 0.2348 0.7158 -0.1042 0.060 Uiso 1 1 calc R . . . . +C17 C 0.2631(4) 0.6120(4) 0.0890(4) 0.0450(9) Uani 1 1 d . U . . . +H17 H 0.1774 0.5973 0.1088 0.054 Uiso 1 1 calc R . . . . +C18 C 0.5595(3) 0.5283(4) 0.2660(3) 0.0324(7) Uani 1 1 d . U . . . +H18A H 0.6339 0.4445 0.2668 0.039 Uiso 1 1 calc R . . . . +H18B H 0.6002 0.6000 0.2510 0.039 Uiso 1 1 calc R . . . . +Cl1 Cl 0.9257(4) 0.6983(6) 0.2917(4) 0.0366(8) Uani 0.4018 1 d D U P A 1 +O10 O 0.8533(14) 0.7012(17) 0.4085(12) 0.0526(17) Uani 0.4018 1 d D U P A 1 +O11 O 1.0618(14) 0.609(2) 0.324(2) 0.0559(19) Uani 0.4018 1 d D U P A 1 +O12 O 0.9277(15) 0.8407(10) 0.2085(13) 0.0608(12) Uani 0.4018 1 d D U P A 1 +O13 O 0.8595(8) 0.6533(8) 0.2354(7) 0.0608(12) Uani 0.4018 1 d D U P A 1 +O7 O 0.8379(9) 0.6913(11) 0.3778(8) 0.0526(17) Uani 0.5982 1 d D U P A 2 +O8 O 1.0518(10) 0.5928(13) 0.3514(13) 0.0559(19) Uani 0.5982 1 d D U P A 2 +O9 O 0.9458(10) 0.8000(7) 0.2082(9) 0.0608(12) Uani 0.5982 1 d D U P A 2 +N5 N 0.9448(11) 0.6904(14) 0.3119(11) 0.0366(8) Uani 0.5982 1 d D U P A 2 +O14 O 0.8488(8) 0.4940(11) 0.1033(8) 0.105(3) Uani 0.5 1 d . U P B -1 +C19 C 0.945(4) 0.6422(18) -0.031(4) 0.108(4) Uani 0.5 1 d D U P B -1 +H19A H 0.8549 0.7052 -0.0654 0.162 Uiso 0.5 1 calc GR . P B -1 +H19B H 1.0109 0.6495 -0.1034 0.162 Uiso 0.5 1 calc GR . P B -1 +H19C H 0.9716 0.6690 0.0262 0.162 Uiso 0.5 1 calc GR . P B -1 +C20 C 0.9432(9) 0.5067(11) 0.0360(8) 0.065(2) Uani 0.5 1 d D U P B -1 +C21 C 1.029(4) 0.3767(18) 0.050(4) 0.108(4) Uani 0.5 1 d D U P B -1 +H21A H 1.0774 0.3861 -0.0324 0.162 Uiso 0.5 1 calc GR . P B -1 +H21B H 0.9761 0.3133 0.0737 0.162 Uiso 0.5 1 calc GR . P B -1 +H21C H 1.0945 0.3383 0.1174 0.162 Uiso 0.5 1 calc GR . P B -1 +loop_ +_atom_type.symbol +_atom_type.description +_atom_type.scat_dispersion_real +_atom_type.scat_dispersion_imag +_atom_type.scat_source +C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' +O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' From 6e95139180cce0b12eb83b01ec2f57cb05713de0 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Sun, 29 Jan 2023 08:17:35 +0200 Subject: [PATCH 4/4] Update example description. --- examples/simple-compositional-disorder.cif | 2 ++ 1 file changed, 2 insertions(+) diff --git a/examples/simple-compositional-disorder.cif b/examples/simple-compositional-disorder.cif index 385dae1..3037570 100644 --- a/examples/simple-compositional-disorder.cif +++ b/examples/simple-compositional-disorder.cif @@ -1,6 +1,8 @@ ## # The example file showcases the use of the _atom_site_disorder_assembly and # _atom_site_disorder_group data items to describe positional disorder. +# Disorder assembly "A" has two groups which describe two different atoms +# (group "1" -- Co, group 2 -- Mn). # # This file was adapted from COD entry 7705884. The full version of the original # file is available at https://www.crystallography.net/cod/7705884.html.