LMucko/crystallography-open-database huggingface dataset:
Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 75 (2019) 223–227; doi:10.1107/S205698901900063X

data_2242823
_publ_section_title
;
 Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium
 hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT
 comparisons
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1107/S205698901900063X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C6 H6 Na O7 Rb'
_chemical_formula_sum            'C6 H6 Na O7 Rb'
_chemical_formula_weight         298.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                74.7995
_cell_angle_beta                 76.7573
_cell_angle_gamma                72.8749
_cell_formula_units_Z            2
_cell_length_a                   5.9859
_cell_length_b                   8.4102
_cell_length_c                   10.2904
_cell_volume                     471.234
_cod_data_source_file            vn2138sup1.cif
_cod_data_source_block           kadu1716_DFT
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2242823
Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 75 (2019) 223–227; doi:10.1107/S205698901900063X

data_2242825
_publ_section_title
;
 Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium
 hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT
 comparisons
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1107/S205698901900063X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          C6H6CsNaO7
_chemical_formula_sum            'C6 H6 Cs Na O7'
_chemical_formula_weight         346.0
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.0160
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8918
_cell_length_b                   5.5166
_cell_length_c                   17.7909
_cell_volume                     1060.974
_diffrn_measurement_device_type  'DFT calculation'
_cod_data_source_file            vn2138sup1.cif
_cod_data_source_block           acig017_DFT
_cod_original_cell_volume        1060.98
_cod_original_sg_symbol_H-M      I2
_cod_database_code               2242825
Carmeltazite, ZrAl2Ti4O12, a new mineral trapped in corundum from volcanic rocks of Mt Carmel, Northern Israel
Griffin, W.L.; Gain, S.E.M.; Bindi, L.; Toledo, V.; Camara, F.; Saunders, M.; O'Reilly, S.Y.; Minerals 8 (2018) 601–611; doi:

data_1550511
_publ_section_title
;
 Carmeltazite, ZrAl2Ti4O12, a new mineral trapped in corundum from
 volcanic rocks of Mt Carmel, Northern Israel
;
_journal_name_full               Minerals
_journal_page_first              601
_journal_page_last               611
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum
'Al1.89 Ca0.05 Hf0.01 O11 Sc0.06 Si0.13 Ti3.6 Y0.02 Zr1.04'
_chemical_name_common            ZrAl2Ti4O11
_chemical_name_mineral           carmeltazite
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0951(9)
_cell_length_b                   5.8123(4)
_cell_length_c                   10.0848(7)
_cell_volume                     826.20(10)
_cod_data_source_file            carmeltazite.cif
_cod_data_source_block           carmeltazite
_cod_original_formula_sum
'Ti3.60 Al1.89 Zr1.04 Si0.13 Sc0.06 Ca0.05 Y0.02 Hf0.01 O11'
_cod_database_code               1550511
Prediction of a potential high-pressure structure of FeSiO3
Cohen, R.E.; Lin, Y.; Physical Review B 90 (2014) 140102–140104; doi:

data_1550517
_publ_section_title
;
 Prediction of a potential high-pressure structure of FeSiO3
;
_journal_name_full               'Physical Review B'
_journal_page_first              140102
_journal_page_last               140104
_journal_volume                  90
_journal_year                    2014
_chemical_formula_sum            'Fe O3 Si'
_chemical_name_common            FeSiO3
_chemical_name_mineral           'post-perovskite II of FeSiO3'
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.08200
_cell_length_b                   5.47800
_cell_length_c                   2.49500
_cell_volume                     137.797
_cod_data_source_file            FeSiO3-ppv-II-100GPa.cif
_cod_data_source_block           FeSiO3_ppvII
_cod_original_formula_sum        'Fe Si O3'
_cod_database_code               1550517
First principles study of structural properties and electric field gradients in kaolinite
Richard, D.; Rendtorff, N. M.; Applied Clay Science 169 (2019) 67–73; doi:10.1016/j.clay.2018.12.013

data_1550598
_publ_section_title
;
 First principles study of structural properties and electric field
 gradients in kaolinite
;
_journal_name_full               'Applied Clay Science'
_journal_page_first              67
_journal_page_last               73
_journal_paper_doi               10.1016/j.clay.2018.12.013
_journal_volume                  169
_journal_year                    2019
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Kaolinite
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                91.68430
_cell_angle_beta                 105.12793
_cell_angle_gamma                89.75488
_cell_formula_units_Z            2
_cell_length_a                   5.17375
_cell_length_b                   8.98502
_cell_length_c                   7.35224
_cell_volume                     329.789
_pd_phase_name                   WC-GGA-vcrelaxed
_cod_data_source_file            1550598.cif
_cod_data_source_block           1550598
_cod_depositor_comments
;Changed to the most representative structure of the paper, WC-GGA
 vcrelaxed (doi 10.1016/j.clay.2018.12.013 )
;
_cod_original_cell_volume        329.8
_cod_database_code               1550598
Crystal structure of dilithium potassium citrate, Li~2~KC~6~H~5~O~7~ determined from powder diffraction data and DFT calculations
Cigler, Andrew J.; Kaduk, James A.; Acta Crystallographica Section E 75 (2019) 410–413; doi:10.1107/S2056989019002809

data_2242862
_publ_section_title
;
 Crystal structure of dilithium potassium citrate, Li~2~KC~6~H~5~O~7~
 determined from powder diffraction data and DFT calculations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              410
_journal_page_last               413
_journal_paper_doi               10.1107/S2056989019002809
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Li2 K (C6 H5 O7)]'
_chemical_formula_structural     'Li2 K C6 H5 O7'
_chemical_formula_sum            'C6 H5 K Li2 O7'
_chemical_formula_weight         242.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                87.6370
_cell_angle_beta                 80.6060
_cell_angle_gamma                83.1090
_cell_formula_units_Z            2
_cell_length_a                   6.4842
_cell_length_b                   6.6833
_cell_length_c                   9.8171
_cell_volume                     416.593
_cod_data_source_file            hb7800sup1.cif
_cod_data_source_block           KADU1665_DFT
_cod_original_cell_volume        416.59
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2242862
De novo synthesis of mesoporous photoactive titanium(IV)-organic frameworks with MIL-100 topology
Castells-Gil, Javier; Padial, Natalia M.; Almora-Barrios, Neyvis; da Silva, Ivan; Mateo, Diego; Albero, Josep; Garcia, Hermenegildo; Martí-Gastaldo, Carlos; Chemical Science  (2019) –; doi:10.1039/C8SC05218B

data_1550726
_publ_section_title
;
 De novo synthesis of mesoporous photoactive titanium(IV)-organic
 frameworks with MIL-100 topology
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05218B
_journal_year                    2019
_chemical_formula_moiety         'C306 H102 O272 Ti51, 40.92(C2 H6 O)'
_chemical_formula_sum            'C387.84 H347.52 O312.92 Ti51'
_chemical_formula_weight         12456.26
_chemical_name_mineral           MIL-100(Ti)
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_update_record
;
2018-10-03 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   73.5168(16)
_cell_length_b                   73.5168(16)
_cell_length_c                   73.5168(16)
_cell_measurement_temperature    298
_cell_volume                     397338(15)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    0.83062
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        3.85826177
_pd_proc_ls_prof_wR_expected     1.92590173
_pd_proc_ls_prof_wR_factor       5.24425273
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.72301159
_refine_ls_R_factor_all          1.885114
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8sc05218b2.cif
_cod_data_source_block           MIL-100(Ti)
_cod_original_cell_volume        397340(30)
_cod_database_code               1550726
Ismael Jimenez Calvo; Personal communication to COD  (2019) –; doi:

data_3500077
_journal_name_full               'Personal communication to COD'
_journal_year                    2019
_chemical_formula_sum            'Al H4 O6 P'
_chemical_name_systematic        'Al (P O4) (H2 O)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.6
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.627
_cell_length_b                   9.587
_cell_length_c                   9.569
_cell_volume                     858.399
_cod_data_source_file            AlPO4(H2O)2.cif
_cod_depositor_comments
;
 AlPO4.2H2O was crystallized from amorphous AlPO4 treated at 160 Celsius degrees during 8 days in a closed teflon vessel.
 Amorphous AlPO4 was precipitated from a solution of AlPO4 in H3PO4 10% by neutralization with NH4OH.
 This monoclinic phase lose crystallization water between 130 Celsius degrees and 400 Celsius degrees.
 The crystall have the same structure as GaPO4.2H2O in 2310449.cif of Mooney-Slater_ACCRA9_1966_1095.cif
 and is somewhat less dense than variscite and metavariscite.
 The structure was refined with TOPAS software.
 
 Ismael Jimenez Calvo
 10-03-10
;
_cod_database_code               3500077
On the crystal structures of Pr7W6.25M0.75O30 (M = Zn, Co) and so-called MPr2W2O10 (M = Co, Mn, Cd)
Lacorre, Philippe; New Journal of Chemistry 43 (2019) 5662–; doi:10.1039/C9NJ00548J

data_7058238
_publ_section_title
;
 On the crystal structures of Pr7W6.25M0.75O30 (M = Zn, Co) and so-called
 MPr2W2O10 (M = Co, Mn, Cd)
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5662
_journal_paper_doi               10.1039/C9NJ00548J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'O30 Pr7 W6.25 Zn0.75'
_chemical_formula_structural     'Pr Pr6 (Zn0.75W0.25) W6 (O6)5'
_chemical_formula_sum            'O30 Pr7 W6.25 Zn0.75'
_chemical_formula_weight         2664.36
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   16.8427(2)
_cell_length_b                   16.8427(2)
_cell_length_c                   6.8112(1)
_cell_measurement_temperature    300
_cell_volume                     1673.31(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_type           'X-ray Cu K\a'
_exptl_crystal_density_diffrn    7.932
_pd_block_id                     Pr7W6.25Zn0.75O30
_pd_char_colour                  'light green'
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0131
_pd_proc_2theta_range_max        130.000
_pd_proc_2theta_range_min        9.000
_pd_proc_ls_prof_R_factor        10.3
_pd_proc_ls_prof_wR_expected     2.57
_pd_proc_ls_prof_wR_factor       10.8
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   4.32
_refine_ls_R_I_factor            7.79
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c9nj00548j1.cif
_cod_data_source_block           Pr700W625Zn75O3000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058238--7058239.cif.
;
_cod_original_cell_volume        1673.30(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7058238
On the crystal structures of Pr7W6.25M0.75O30 (M = Zn, Co) and so-called MPr2W2O10 (M = Co, Mn, Cd)
Lacorre, Philippe; New Journal of Chemistry 43 (2019) 5662–; doi:10.1039/C9NJ00548J

data_7058239
_publ_section_title
;
 On the crystal structures of Pr7W6.25M0.75O30 (M = Zn, Co) and so-called
 MPr2W2O10 (M = Co, Mn, Cd)
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5662
_journal_paper_doi               10.1039/C9NJ00548J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'Co0.75 O30 Pr7 W6.25'
_chemical_formula_structural     'Pr Pr6 (Co0.75W0.25) W6 (O6)5'
_chemical_formula_sum            'Co0.75 O30 Pr7 W6.25'
_chemical_formula_weight         2659.52
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   16.8341(2)
_cell_length_b                   16.8341(2)
_cell_length_c                   6.8079(1)
_cell_measurement_temperature    300
_cell_volume                     1670.80(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_type           'X-ray Cu K\a'
_exptl_crystal_density_diffrn    7.930
_pd_block_id                     Pr7W6.25Co0.75O30
_pd_char_colour                  'light olive green'
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0131
_pd_proc_2theta_range_max        130.000
_pd_proc_2theta_range_min        9.000
_pd_proc_ls_prof_R_factor        6.65
_pd_proc_ls_prof_wR_expected     2.36
_pd_proc_ls_prof_wR_factor       6.99
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.06
_refine_ls_R_I_factor            4.18
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c9nj00548j1.cif
_cod_data_source_block           Pr700W625Co75O3000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058238--7058239.cif.
;
_cod_original_cell_volume        1670.79(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7058239
Grain-oriented polycrystalline sodium titanoaluminate formed by reactive diffusion between solid Al2TiO5 and liquid [25mol% Na2O and 75mol% TiO2]
Fukuda, K.; Hasegawa, S.; Hasegawa, E.; Urushihara, D.; Asaka, T.; Journal of the Ceramic Society of Japan 127 (2019) 150–157; doi:

data_1550747
_publ_section_title
;
 Grain-oriented polycrystalline sodium titanoaluminate formed by reactive
 diffusion between solid Al2TiO5 and liquid [25mol% Na2O and 75mol% TiO2]
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              150
_journal_page_last               157
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'Al4.78 Na0.78 O12 Ti2.22'
_chemical_name_common            Na0.780Ti2.22Al4.78O12
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0676(4)
_cell_length_b                   15.5240(8)
_cell_length_c                   2.9170(1)
_cell_volume                     410.61(3)
_cod_data_source_file            NTAO.cif
_cod_data_source_block           NATO
_cod_original_formula_sum        'Na0.780 Ti2.22 Al4.78 O12'
_cod_database_code               1550747
Flux growth of doped lanthanum silicate oxyapatite crystals with hexagonal tabular morphology
Fukuda, K.; Tsunoda, Y.; Urushihara, D.; Asaka, T.; Yoshida, H.; Journal of the Ceramic Society of Japan 127 (2019) 143–149; doi:

data_1550748
_publ_section_title
;
 Flux growth of doped lanthanum silicate oxyapatite crystals with
 hexagonal tabular morphology
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              143
_journal_page_last               149
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'F0.2326 K0.8464 La9.113 O25.7674 Si5.895'
_chemical_name_common            La9.113K0.8464Si5.895O25.7674F0.2326
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.7078(2)
_cell_length_b                   9.7078(2)
_cell_length_c                   7.2393(1)
_cell_volume                     590.839(19)
_cod_data_source_file            La9K1Si6O26F.cif
_cod_data_source_block           LKSiOF
_cod_original_formula_sum        'La9.113 K0.8464 Si5.895 O25.7674 F0.2326'
_cod_database_code               1550748