LMucko/crystallography-open-database huggingface dataset:
Two-Dimensional-Layered Perovskite ALaTa<sub>2</sub>O<sub>7</sub>:Bi<sup>3+</sup> (A = K and Na) Phosphors with Versatile Structures and Tunable Photoluminescence.
Zhou, Guojun; Jiang, Xingxing; Zhao, Jing; Molokeev, Maxim; Lin, Zheshuai; Liu, Quanlin; Xia, Zhiguo; ACS applied materials & interfaces 10 (2018) 24648–24655; doi:10.1021/acsami.8b08129

data_4515272
_publ_section_title
;
 Two-Dimensional-Layered Perovskite
 ALaTa<sub>2</sub>O<sub>7</sub>:Bi<sup>3+</sup> (A = K and Na) Phosphors
 with Versatile Structures and Tunable Photoluminescence.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              24648
_journal_page_last               24655
_journal_paper_doi               10.1021/acsami.8b08129
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety
;
Bi0.04 La1.96 O14 Ta4, 2(K)
;
_chemical_formula_sum            'Bi0.04 K2 La1.96 O14 Ta4'
_chemical_formula_weight         1306.62
_chemical_name_mineral
;
;
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_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            1
_cell_length_a                   3.899257(75)
_cell_length_b                   21.90051(56)
_cell_length_c                   3.883766(80)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      59.9967253
_cell_measurement_theta_min      2.50578257
_cell_volume                     331.657(13)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    113.918
_exptl_crystal_density_diffrn    6.542
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.993451
_pd_meas_2theta_range_min        5.01156514
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        7.436
_pd_proc_ls_prof_wR_expected     5.094
_pd_proc_ls_prof_wR_factor       9.815
_pd_proc_number_of_points        8844.76042
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.927
_refine_ls_R_I_factor            2.92
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            am8b08129_si_002.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-C 2 2
;
_cod_original_sg_symbol_H-M      Cmmm
_cod_original_formula_sum
;
Bi0.04 K2 La1.96 O14 Ta4
;
_cod_database_code               4515272
Hypervalent Iodine Compounds with Tetrazole Ligands.
Kumar, Rajesh; Vaish, Avichal; Runčevski, Tomče; Tsarevsky, Nicolay V.; The Journal of organic chemistry 83 (2018) 12496–12506; doi:10.1021/acs.joc.8b01715

data_4035414
_publ_section_title
;
 Hypervalent Iodine Compounds with Tetrazole Ligands.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12496
_journal_page_last               12506
_journal_paper_doi               10.1021/acs.joc.8b01715
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C32 H25 N10 O2 I3'
_chemical_formula_sum            'C32 H25 I3 N10 O2'
_chemical_formula_weight         934.32
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 70.50625(58)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_b                   11.444378(86)
_cell_length_c                   18.61358(15)
_cell_measurement_temperature    358
_cell_volume                     3279.43(4)
_diffrn_ambient_temperature      358
_diffrn_measurement_device_type  'Synchrotron, APS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45236
_pd_proc_ls_prof_R_factor        2.458
_pd_proc_ls_prof_wR_expected     1.328
_pd_proc_ls_prof_wR_factor       3.169
_refine_ls_goodness_of_fit_all   2.386
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     69
_refine_ls_R_factor_all          1.795
_cod_data_source_file            jo8b01715_si_002.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C32 H25 N10 O2 I3'
_cod_database_code               4035414
New insight into the crystal structure of Sr4Ca(PO4)2SiO4 and the photoluminescence tuning of Sr4Ca(PO4)2SiO4:Ce3+,Na+,Eu2+ phosphors
Manli Zhang; Zhiguo Xia; Maxim S. Molokeev; Lin Shi; Quanlin Liu; Journal of Materials Chemistry C 4 (2016) 9078–9084; doi:10.1039/C6TC03373C

data_7235036
_publ_section_title
;
 New insight into the crystal structure of Sr4Ca(PO4)2SiO4 and the
 photoluminescence tuning of Sr4Ca(PO4)2SiO4:Ce3+,Na+,Eu2+ phosphors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9078
_journal_page_last               9084
_journal_paper_doi               10.1039/C6TC03373C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'Ca O12 P2 Si Sr4'
_chemical_formula_weight         672.584
_chemical_name_mineral
;
;
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_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            6
_cell_length_a                   9.672020(84)
_cell_length_b                   9.672020(84)
_cell_length_c                   7.253930(71)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      59.996905
_cell_measurement_theta_min      5.007285
_cell_volume                     587.677(9)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    32.711
_exptl_crystal_density_diffrn    4.120518
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.99381
_pd_meas_2theta_range_min        10.01457
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.965
_pd_proc_ls_prof_wR_expected     3.862
_pd_proc_ls_prof_wR_factor       8.457
_pd_proc_number_of_points        8459.94154
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.190
_refine_ls_R_I_factor            1.93
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            J-Mater-Chem-C-2016-4-9078.cif
_cod_data_source_block           a
_cod_original_cell_volume        587.677(12)
_cod_original_sg_symbol_Hall
;
-P 6c
;
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               7235036
Orbital frustration in the S = 1/2 kagome magnet vesignieite, BaCu3V2O8(OH)2
David Boldrin; Kevin Knight; Andrew S. Wills; Journal of Materials Chemistry C 4 (2016) 10315–10322; doi:10.1039/C6TC02935C

data_7235113
_publ_section_title
;
 Orbital frustration in the S = 1/2 kagome magnet vesignieite,
 BaCu3V2O8(OH)2
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10315
_journal_page_last               10322
_journal_paper_doi               10.1039/C6TC02935C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'Ba Cu3 D2 O10 V2'
_chemical_formula_weight         593.842
_chemical_name_mineral           vesignieite
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.917849(38)
_cell_length_b                   5.917849(38)
_cell_length_c                   20.75995(38)
_cell_volume                     629.629(13)
_diffrn_ambient_temperature      4
_diffrn_radiation_probe          neutron
_cod_data_source_file            J-Mater-Chem-C-2016-4-10315.cif
_cod_data_source_block           vesignieite
_cod_original_cell_volume        629.629(14)
_cod_database_code               7235113
Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis, Properties, and Structural Studies
Jeziorna, Agata; Stopczyk, Karolina; Skorupska, Ewa; Luberda-Durnas, Katarzyna; Oszajca, Marcin; Lasocha, Wiesław; Górecki, Marcin; Frelek, Jadwiga; Potrzebowski, Marek J.; Crystal Growth & Design 15 (2015) 5138–; doi:10.1021/acs.cgd.5b01121

data_4516482
_publ_section_title
;
 Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis,
 Properties, and Structural Studies
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5138
_journal_paper_doi               10.1021/acs.cgd.5b01121
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C12 H14 N2 O3, H2 O'
_chemical_formula_sum            'C12 H16 N2 O4'
_chemical_formula_weight         252.27
_chemical_name_systematic
; 
cyclo(L-Tyrosine-D-Alanine) hydrate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'Jana2006 Version : 12/07/2011'
_cell_angle_alpha                90
_cell_angle_beta                 106.419(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6892(13)
_cell_length_b                   6.1603(7)
_cell_length_c                   8.8732(12)
_cell_measurement_temperature    293
_cell_volume                     612.89(13)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.865
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             268
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        84.981
_pd_meas_2theta_range_min        5.005
_pd_meas_number_of_points        6153
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        84.981
_pd_proc_2theta_range_min        5.005
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0745
_pd_proc_ls_prof_wR_expected     0.0095
_pd_proc_ls_prof_wR_factor       0.1089
_refine_ls_goodness_of_fit_all   11.55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.0084
_refine_ls_shift/su_mean         0.0029
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1095
_cod_data_source_file            cg5b01121_si_002.cif
_cod_data_source_block           TYRDALAC
_cod_database_code               4516482
Series of Highly Stable Isoreticular Lanthanide Metal‒Organic Frameworks with Expanding Pore Size and Tunable Luminescent Properties
Yao, Qingxia; Bermejo Gómez, Antonio; Su, Jie; Pascanu, Vlad; Yun, Yifeng; Zheng, Haoquan; Chen, Hong; Liu, Leifeng; Abdelhamid, Hani Nasser; Martín-Matute, Belén; Zou, Xiaodong; Chemistry of Materials 27 (2015) 5332–; doi:10.1021/acs.chemmater.5b01711

data_4003159
_publ_section_title
;
 Series of Highly Stable Isoreticular Lanthanide Metal--Organic Frameworks
 with Expanding Pore Size and Tunable Luminescent Properties
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5332
_journal_paper_doi               10.1021/acs.chemmater.5b01711
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C26 H15 La N O18.39'
_chemical_formula_weight         773.56
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   28.320(5)
_cell_length_b                   28.320(5)
_cell_length_c                   12.835(3)
_cell_measurement_reflns_used    649
_cell_measurement_temperature    298
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     8915(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.827107
_exptl_absorpt_coefficient_mu    1.691
_exptl_crystal_density_diffrn    1.297
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
' ?                                                                         '
_pd_proc_ls_profile_function     'PearsonVII Peak Type'
_pd_proc_ls_prof_R_factor        0.0537
_pd_proc_ls_prof_wR_expected     0.0678
_pd_proc_ls_prof_wR_factor       0.0722
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_R_I_factor            0.0097
_cod_data_source_file            cm5b01711_si_003.cif
_cod_data_source_block           I
_cod_original_cell_volume        8914(3)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4003159
Series of Highly Stable Isoreticular Lanthanide Metal‒Organic Frameworks with Expanding Pore Size and Tunable Luminescent Properties
Yao, Qingxia; Bermejo Gómez, Antonio; Su, Jie; Pascanu, Vlad; Yun, Yifeng; Zheng, Haoquan; Chen, Hong; Liu, Leifeng; Abdelhamid, Hani Nasser; Martín-Matute, Belén; Zou, Xiaodong; Chemistry of Materials 27 (2015) 5332–; doi:10.1021/acs.chemmater.5b01711

data_4003169
_publ_section_title
;
 Series of Highly Stable Isoreticular Lanthanide Metal--Organic Frameworks
 with Expanding Pore Size and Tunable Luminescent Properties
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5332
_journal_paper_doi               10.1021/acs.chemmater.5b01711
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C33 H15 Eu O20.9'
_chemical_formula_weight         898.01
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   35.2420(19)
_cell_length_b                   35.2420(19)
_cell_length_c                   13.493(5)
_cell_measurement_temperature    298
_cell_volume                     14513(5)
_diffrn_ambient_temperature      298
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            1086
_diffrn_reflns_theta_max         80
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    7.400
_exptl_crystal_density_diffrn    0.925
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
' ?                                                                         '
_pd_proc_ls_profile_function     'PearsonVII Peak Type'
_pd_proc_ls_prof_R_factor        0.0283
_pd_proc_ls_prof_wR_expected     0.0281
_pd_proc_ls_prof_wR_factor       0.0447
_refine_ls_goodness_of_fit_all   1.581
_refine_ls_R_I_factor            0.0092
_cod_data_source_file            cm5b01711_si_004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'C33 H15 Eu1 O20.9'
_cod_database_code               4003169
“Guanigma”: The Revised Structure of Biogenic Anhydrous Guanine
Hirsch, Anna; Gur, Dvir; Polishchuk, Iryna; Levy, Davide; Pokroy, Boaz; Cruz-Cabeza, Aurora J.; Addadi, Lia; Kronik, Leeor; Leiserowitz, Leslie; Chemistry of Materials 27 (2015) 8289–; doi:10.1021/acs.chemmater.5b03549

data_4003208
_publ_section_title
;
 &#x201C;Guanigma&#x201D;: The Revised Structure of Biogenic Anhydrous
 Guanine
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8289
_journal_paper_doi               10.1021/acs.chemmater.5b03549
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C5 N5 O'
_chemical_formula_weight         146.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2bc'
_space_group_name_H-M_alt        'P 1 1 21/b'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                118.0423
_cell_formula_units_Z            1
_cell_length_a                   3.629473
_cell_length_b                   9.812765
_cell_length_c                   18.426905
_cell_volume                     579.231
_pd_phase_name                   beta_refined
_cod_data_source_file            cm5b03549_si_003.cif
_cod_data_source_block           Rietveld_refinement_beta_form
_cod_database_code               4003208
Dihydroxybenzoquinone as Linker for the Synthesis of Permanently Porous Aluminum Metal-Organic Frameworks.
Halis, Selda; Inge, A. Ken; Dehning, Niklas; Weyrich, Thomas; Reinsch, Helge; Stock, Norbert; Inorganic chemistry 55 (2016) 7425–7431; doi:10.1021/acs.inorgchem.6b00661

data_4347824
_publ_section_title
;
 Dihydroxybenzoquinone as Linker for the Synthesis of Permanently Porous
 Aluminum Metal-Organic Frameworks.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7425
_journal_page_last               7431
_journal_paper_doi               10.1021/acs.inorgchem.6b00661
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C13.49 Al N1.5 O7.5'
_chemical_formula_weight         329.93
_chemical_name_mineral           CAU-20
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.10659(25)
_cell_length_b                   13.10659(25)
_cell_length_c                   8.77013(24)
_cell_measurement_temperature    300
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2.5
_cell_volume                     1304.72(5)
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'STOE STADI P diffractometer'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_description       powder
_cod_data_source_file            ic6b00661_si_002.cif
_cod_data_source_block           CAU-20
_cod_original_cell_volume        1304.717(61)
_cod_original_sg_symbol_H-M      P-31m
_cod_original_formula_sum        'C13.49 Al N1.50 O7.50'
_cod_database_code               4347824
Dihydroxybenzoquinone as Linker for the Synthesis of Permanently Porous Aluminum Metal-Organic Frameworks.
Halis, Selda; Inge, A. Ken; Dehning, Niklas; Weyrich, Thomas; Reinsch, Helge; Stock, Norbert; Inorganic chemistry 55 (2016) 7425–7431; doi:10.1021/acs.inorgchem.6b00661

data_4347825
_publ_section_title
;
 Dihydroxybenzoquinone as Linker for the Synthesis of Permanently Porous
 Aluminum Metal-Organic Frameworks.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7425
_journal_page_last               7431
_journal_paper_doi               10.1021/acs.inorgchem.6b00661
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C34.78 Al2 Cl6 N5.59 O17.59'
_chemical_formula_weight         1044.21
_chemical_name_mineral           CAU-20-Cl2
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.13487(84)
_cell_length_b                   13.13487(84)
_cell_length_c                   17.4947(11)
_cell_measurement_temperature    300
_cell_measurement_theta_max      44.385
_cell_measurement_theta_min      2.500
_cell_volume                     2613.9(3)
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'STOE STADI P diffractometer'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_description       powder
_cod_data_source_file            ic6b00661_si_003.cif
_cod_data_source_block           CAU-20-Cl2
_cod_original_cell_volume        2613.89(37)
_cod_original_sg_symbol_H-M      P63/mcm
_cod_database_code               4347825