LMucko/crystallography-open-database huggingface dataset:
Structural characterization of the clay mineral illite-1M
Gualtieri, Alessandro F.; Ferrari, Simone; Leoni, Matteo; Grathoff, Georg; Hugo, Richard; Shatnawi, Mouath; Paglia, Gianluca; Billinge, Simon; Journal of Applied Crystallography 41 (2008) 402–415; doi:10.1107/S0021889808004202

data_2300192
_publ_section_title
;
 Structural characterization of the clay mineral illite-1M
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              402
_journal_page_last               415
_journal_paper_doi               10.1107/S0021889808004202
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum
'Al2.34 Ca0.02 Fe0.02 H4 K0.78 Mg0.34 Na0.02 O12 On Si3.35'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.5
_cell_angle_gamma                90
_cell_length_a                   5.167
_cell_length_b                   8.983
_cell_length_c                   10.010
_cell_volume                     456.800
_cod_data_source_file            db5033.cif
_cod_data_source_block           DIFFAX
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_formula_sum
'K0.78 Ca0.02 Na0.02 Mg0.34 Al2.34 Fe0.02 Si3.35 O10 (OH)2 H2On'
_cod_database_code               2300192
Structure of K~2~TaF~7~ at 993K: the combined use of synchrotron powder data and solid-state DFT calculations
Smrčok, Ľubomír; Brunelli, Michela; Boča, Miroslav; Kucharík, Marian; Journal of Applied Crystallography 41 (2008) 634–636; doi:10.1107/S0021889808005876

data_2300197
_publ_section_title
;
 Structure of K~2~TaF~7~ at 993K: the combined use of synchrotron
 powder data and solid-state DFT calculations
;
_journal_coeditor_code           DB5039
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              634
_journal_page_last               636
_journal_paper_doi               10.1107/S0021889808005876
_journal_volume                  41
_journal_year                    2008
_chemical_formula_moiety         'F7 Ta, 2(K)'
_chemical_formula_sum            'F7 K2 Ta'
_chemical_formula_weight         392.15
_chemical_name_systematic        'Dipotassium heptafluorotantalate(V)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.0731(7)
_cell_length_b                   5.9456(4)
_cell_length_c                   12.1527(9)
_cell_measurement_temperature    993
_cell_volume                     727.83(9)
_computing_molecular_graphics    Diamond
_computing_publication_material  Platon
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      993
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     10
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_cod_data_source_file            db5039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        727.84(9)
_cod_original_sg_symbol_H-M      'P N M A'
_cod_original_formula_sum        'K2 Ta F7'
_cod_database_code               2300197
_cod_database_fobs_code          2300197
Helium cryostat synchrotron charge densities determined using a large CCD detector ‒ the upgraded beamline D3 at DESY
Morgenroth, Wolfgang; Overgaard, Jacob; Clausen, Henrik F.; Svendsen, Helle; Jørgensen, Mads R. V.; Larsen, Finn K.; Iversen, Bo B.; Journal of Applied Crystallography 41 (2008) 846–853; doi:10.1107/S0021889808024643

data_2300198
_publ_section_title
;
 Helium cryostat synchrotron charge densities determined using a large
 CCD detector -- the upgraded beamline D3 at DESY
;
_journal_coeditor_code           HX5073
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              846
_journal_page_last               853
_journal_paper_doi               10.1107/S0021889808024643
_journal_volume                  41
_journal_year                    2008
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                94.686
_cell_angle_beta                 100.568(2)
_cell_angle_gamma                98.884
_cell_length_a                   6.2170(10)
_cell_length_b                   6.9850(10)
_cell_length_c                   10.5060(10)
_cell_volume                     440.26(10)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_exptl_absorpt_correction_type   none
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.033
_cod_data_source_file            hx5073.cif
_cod_data_source_block           I
_cod_database_code               2300198
Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures
Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.; Journal of Applied Crystallography 41 (2008) 886–896; doi:10.1107/S0021889808025417

data_2300199
_publ_section_title
;
 Thermoelastic properties of magnesiow\"ustite,
 (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the
 Anderson--Gr\"uneisen parameter by time-of-flight neutron powder
 diffraction at simultaneous high pressures and temperatures
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              886
_journal_page_last               896
_journal_paper_doi               10.1107/S0021889808025417
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'Fe0.2 Mg0.8 O'
_chemical_formula_weight         46.62
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.19971(13)
_cell_length_b                   4.19971
_cell_length_c                   4.19971
_cell_volume                     74.073(2)
_cod_data_source_file            ks5172.cif
_cod_data_source_block           PRL42703_phase_1
_cod_original_cell_volume        74.0726
_cod_original_formula_sum        'Fe0.20 Mg0.80 O'
_cod_database_code               2300199
Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures
Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.; Journal of Applied Crystallography 41 (2008) 886–896; doi:10.1107/S0021889808025417

data_2300200
_publ_section_title
;
 Thermoelastic properties of magnesiow\"ustite,
 (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the
 Anderson--Gr\"uneisen parameter by time-of-flight neutron powder
 diffraction at simultaneous high pressures and temperatures
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              886
_journal_page_last               896
_journal_paper_doi               10.1107/S0021889808025417
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            Fe
_chemical_formula_weight         55.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   2.8403(3)
_cell_length_b                   2.84034
_cell_length_c                   2.84034
_cell_volume                     22.914(2)
_cod_data_source_file            ks5172.cif
_cod_data_source_block           PRL42703_phase_2
_cod_original_cell_volume        22.91446
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               2300200
Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures
Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.; Journal of Applied Crystallography 41 (2008) 886–896; doi:10.1107/S0021889808025417

data_2300201
_publ_section_title
;
 Thermoelastic properties of magnesiow\"ustite,
 (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the
 Anderson--Gr\"uneisen parameter by time-of-flight neutron powder
 diffraction at simultaneous high pressures and temperatures
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              886
_journal_page_last               896
_journal_paper_doi               10.1107/S0021889808025417
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'Fe0.3 Mg0.7 O'
_chemical_formula_weight         49.77
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.1896(2)
_cell_length_b                   4.18955
_cell_length_c                   4.18955
_cell_volume                     73.537(4)
_cod_data_source_file            ks5172.cif
_cod_data_source_block           PRL47388_ZRO2_phase_1
_cod_original_cell_volume        73.53615
_cod_original_formula_sum        'Fe0.30 Mg0.70 O'
_cod_database_code               2300201
Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures
Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.; Journal of Applied Crystallography 41 (2008) 886–896; doi:10.1107/S0021889808025417

data_2300202
_publ_section_title
;
 Thermoelastic properties of magnesiow\"ustite,
 (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the
 Anderson--Gr\"uneisen parameter by time-of-flight neutron powder
 diffraction at simultaneous high pressures and temperatures
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              886
_journal_page_last               896
_journal_paper_doi               10.1107/S0021889808025417
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            Fe
_chemical_formula_weight         55.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   2.8274(4)
_cell_length_b                   2.8274
_cell_length_c                   2.8274
_cell_volume                     22.603(3)
_cod_data_source_file            ks5172.cif
_cod_data_source_block           PRL47388_ZRO2_phase_2
_cod_original_cell_volume        22.60376
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               2300202
Thermoelastic properties of magnesiowüstite, (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the Anderson‒Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures
Wood, Ian G.; Vočadlo, Lidunka; Dobson, David P.; Price, G. David; Fortes, A. D.; Cooper, Frances J.; Neale, J. W.; Walker, Andrew M.; Marshall, W. G.; Tucker, M. G.; Francis, D. J.; Stone, H. J.; McCammon, C. A.; Journal of Applied Crystallography 41 (2008) 886–896; doi:10.1107/S0021889808025417

data_2300203
_publ_section_title
;
 Thermoelastic properties of magnesiow\"ustite,
 (Mg~1{-~<i>x</i>}Fe~<i>x~</i>)O: determination of the
 Anderson--Gr\"uneisen parameter by time-of-flight neutron powder
 diffraction at simultaneous high pressures and temperatures
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              886
_journal_page_last               896
_journal_paper_doi               10.1107/S0021889808025417
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'O2 Zr'
_chemical_formula_weight         123.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.16(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.213(5)
_cell_length_b                   4.967(6)
_cell_length_c                   5.318(5)
_cell_volume                     135.5(2)
_cod_data_source_file            ks5172.cif
_cod_data_source_block           PRL47388_ZRO2_phase_3
_cod_original_cell_volume        135.53223
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2300203
A differential thermal expansion approach to crystal structure determination from powder diffraction data
Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.; Journal of Applied Crystallography 41 (2008) 1089–1094; doi:10.1107/S0021889808030872

data_2300204
_publ_section_title
;
 A differential thermal expansion approach to crystal structure
 determination from powder diffraction data
;
_journal_coeditor_code           HX5075
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1089
_journal_page_last               1094
_journal_paper_doi               10.1107/S0021889808030872
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_name_systematic
;
 6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.49(3)
_cell_angle_beta                 83.90(3)
_cell_angle_gamma                80.53(3)
_cell_length_a                   4.8481(16)
_cell_length_b                   6.359(2)
_cell_length_c                   8.900(3)
_cell_volume                     260.22(15)
_cod_data_source_file            hx5075.cif
_cod_data_source_block           90K
_cod_original_cell_volume        260.254
_cod_database_code               2300204
A differential thermal expansion approach to crystal structure determination from powder diffraction data
Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.; Journal of Applied Crystallography 41 (2008) 1089–1094; doi:10.1107/S0021889808030872

data_2300205
_publ_section_title
;
 A differential thermal expansion approach to crystal structure
 determination from powder diffraction data
;
_journal_coeditor_code           HX5075
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1089
_journal_page_last               1094
_journal_paper_doi               10.1107/S0021889808030872
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_name_systematic
;
 6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.40(3)
_cell_angle_beta                 83.93(3)
_cell_angle_gamma                80.56(3)
_cell_length_a                   4.8619(17)
_cell_length_b                   6.377(2)
_cell_length_c                   8.926(3)
_cell_volume                     262.39(16)
_cod_data_source_file            hx5075.cif
_cod_data_source_block           120K
_cod_original_cell_volume        262.375
_cod_database_code               2300205
A differential thermal expansion approach to crystal structure determination from powder diffraction data
Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.; Journal of Applied Crystallography 41 (2008) 1089–1094; doi:10.1107/S0021889808030872

data_2300206
_publ_section_title
;
 A differential thermal expansion approach to crystal structure
 determination from powder diffraction data
;
_journal_coeditor_code           HX5075
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1089
_journal_page_last               1094
_journal_paper_doi               10.1107/S0021889808030872
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_name_systematic
;
 6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.368(16)
_cell_angle_beta                 83.786(14)
_cell_angle_gamma                80.459(15)
_cell_length_a                   4.8707(9)
_cell_length_b                   6.3951(12)
_cell_length_c                   8.9448(16)
_cell_volume                     264.01(9)
_cod_data_source_file            hx5075.cif
_cod_data_source_block           150K
_cod_original_cell_volume        264.008
_cod_database_code               2300206
A differential thermal expansion approach to crystal structure determination from powder diffraction data
Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.; Journal of Applied Crystallography 41 (2008) 1089–1094; doi:10.1107/S0021889808030872

data_2300207
_publ_section_title
;
 A differential thermal expansion approach to crystal structure
 determination from powder diffraction data
;
_journal_coeditor_code           HX5075
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1089
_journal_page_last               1094
_journal_paper_doi               10.1107/S0021889808030872
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_name_systematic
;
 6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.324(17)
_cell_angle_beta                 83.751(15)
_cell_angle_gamma                80.449(16)
_cell_length_a                   4.8737(9)
_cell_length_b                   6.4046(13)
_cell_length_c                   8.9548(16)
_cell_volume                     264.79(9)
_cod_data_source_file            hx5075.cif
_cod_data_source_block           180K
_cod_original_cell_volume        264.785
_cod_database_code               2300207
A differential thermal expansion approach to crystal structure determination from powder diffraction data
Fernandes, P.; Shankland, K.; David, W. I. F.; Markvardsen, A. J.; Florence, A. J.; Shankland, N.; Leech, C. K.; Journal of Applied Crystallography 41 (2008) 1089–1094; doi:10.1107/S0021889808030872

data_2300208
_publ_section_title
;
 A differential thermal expansion approach to crystal structure
 determination from powder diffraction data
;
_journal_coeditor_code           HX5075
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1089
_journal_page_last               1094
_journal_paper_doi               10.1107/S0021889808030872
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_name_systematic
;
 6-chloro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.266(16)
_cell_angle_beta                 83.693(15)
_cell_angle_gamma                80.445(16)
_cell_length_a                   4.8786(9)
_cell_length_b                   6.4126(13)
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