LMucko/crystallography-open-database huggingface dataset:
Effect of temperature and pressure on the crystal structure of topaz, Al2SiO4(OH,F)2 : Sample Pax02 at 3.7 GPa
Komatsu, K.; Kuribayashi, T.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 98 (2003) 167–180; doi:

data_1545155
_publ_section_title
;
 Effect of temperature and pressure on the crystal structure of topaz,
 Al2SiO4(OH,F)2 : Sample Pax02 at 3.7 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              167
_journal_page_last               180
_journal_volume                  98
_journal_year                    2003
_chemical_formula_sum            'Al2.01 F1.57 H0.43 O4.43 Si'
_chemical_name_common            'natural topaz at 3.7GPa'
_chemical_name_mineral           'topaz Al2.01Si1.00O4F1.57(OH)0.43 at 3.7GPa'
_space_group_IT_number           62
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6500(9)
_cell_length_b                   8.7996(17)
_cell_length_c                   8.3902(14)
_cell_volume                     343.31(11)
_diffrn_ambient_pressure         3.7E+6
_diffrn_ambient_temperature      298.15
_cod_data_source_file            topaz-3.7GPa_Pax02.cif
_cod_data_source_block           topaz_Pax02@3.7GPa
_cod_original_formula_sum        'Al2.01 Si1.00 O4.43 F1.57 H0.43'
_cod_database_code               1545155
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 378 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1545156
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 378 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 378 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.808(3)
_cell_length_b                   10.055(3)
_cell_length_c                   10.267(3)
_cell_volume                     393.1(4)
_diffrn_ambient_temperature      378.15
_cod_data_source_file            Mg5Nb4O15-378K.cif
_cod_data_source_block           Mg5Nb4O15-378K
_cod_database_code               1545156
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 802 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1545157
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 802 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 909 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.814(4)
_cell_length_b                   10.123(3)
_cell_length_c                   10.348(3)
_cell_volume                     399.5(5)
_diffrn_ambient_temperature      909.15
_cod_data_source_file            Mg5Nb4O15-909K.cif
_cod_data_source_block           Mg5Nb4O15-909K
_cod_database_code               1545157
Defect structure of Ta- and Al-doped Zn2TiO4 showing oxide ion conduction via cation vacancy : Sample at 500 K
Takai, S.; Okada, H.; Ohoyama, K.; Esaka, T.; Journal of the Ceramic Society of Japan 116 (2008) 525–529; doi:

data_1545158
_publ_section_title
;
 Defect structure of Ta- and Al-doped Zn2TiO4 showing oxide ion conduction
 via cation vacancy : Sample at 500 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              525
_journal_page_last               529
_journal_volume                  116
_journal_year                    2008
_chemical_formula_sum            'O4 Ta0.15 Ti0.85 Zn1.925'
_chemical_name_common            'Zn1.925Ti0.85Ta0.15O4 at 500 K'
_chemical_name_mineral           'Zn1.925Ti0.85Ta0.15O4 at 500 K'
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4935(37)
_cell_length_b                   8.4935(37)
_cell_length_c                   8.4935(37)
_cell_volume                     612.7(5)
_diffrn_ambient_temperature      500.15
_cod_data_source_file            Zn1.925Ti0.85Ta0.15O4-500K.cif
_cod_data_source_block           Zn1.925Ti0.85Ta0.15O4-500K
_cod_original_formula_sum        'Zn1.925 Ti0.85 Ta0.15 O4'
_cod_database_code               1545158
Defect structure of Ta- and Al-doped Zn2TiO4 showing oxide ion conduction via cation vacancy :Sample at 400 K
Takai, S.; Okada, H.; Ohoyama, K.; Esaka, T.; Journal of the Ceramic Society of Japan 116 (2008) 525–529; doi:

data_1545159
_publ_section_title
;
 Defect structure of Ta- and Al-doped Zn2TiO4 showing oxide ion conduction
 via cation vacancy :Sample at 400 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              525
_journal_page_last               529
_journal_volume                  116
_journal_year                    2008
_chemical_formula_sum            'O4 Ta0.15 Ti0.85 Zn1.925'
_chemical_name_common            'Zn1.925Ti0.85Ta0.15O4 @ 400 K'
_chemical_name_mineral           'Zn1.925Ti0.85Ta0.15O4 at 400 K'
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4902(30)
_cell_length_b                   8.4902(30)
_cell_length_c                   8.4902(30)
_cell_volume                     612.0(4)
_diffrn_ambient_temperature      400.15
_cod_data_source_file            Zn1.925Ti0.85Ta0.15O4-400K.cif
_cod_data_source_block           Zn1.925Ti0.85Ta0.15O4@400K
_cod_original_formula_sum        'Zn1.925 Ti0.85 Ta0.15 O4'
_cod_database_code               1545159
Roszak; Katrusiak, Andrzej; Dega-Szafran, Zofia; To be published  () –; doi:

data_3000097
_publ_section_title
;
 
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C14 H23 N O5'
_chemical_name_systematic
;
2-(1-piperidinium)ethanol p-hydroxybenzoate hydrate
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.84(3)
_cell_angle_gamma                90.00
_cell_length_a                   14.532(4)
_cell_length_b                   8.0118(14)
_cell_length_c                   14.157(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1507.6(7)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1807
_cod_database_code               3000097
_cod_hold_until_date             2017-06-26
Characterization of quenched high pressure phases in CaSiO3 system by XRD and 29Si NMR Note: only lattice parameter was given in this paper
Kanzaki, M.; Stebbins, J.F.; Xue, X.; Geophysical Research Letters 18 (1991) 463–466; doi:

data_1545170
_publ_section_title
;
 Characterization of quenched high pressure phases in CaSiO3 system by XRD
 and 29Si NMR Note: only lattice parameter was given in this paper
;
_journal_name_full               'Geophysical Research Letters'
_journal_page_first              463
_journal_page_last               466
_journal_volume                  18
_journal_year                    1991
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_common            'CaSiO3 cubic perovskite'
_chemical_name_mineral           'CaSiO3 cubic perovskite'
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.564(1)
_cell_length_b                   3.564(1)
_cell_length_c                   3.564(1)
_cell_volume                     45.27(2)
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      298
_cod_data_source_file            CaSiO3-perovskite.cif
_cod_data_source_block           CaSiO3-perovskite
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               1545170
Isomorphous substitution in non-linear optical KTiOPO4: neutron powder diffraction study of KTiO(P0.5As0.5)O4
Crennell, Susan J.; Cheetham, Anthony K; Jarman, Richard H.; Thrash, Robert J.; Kaduk, James A.; Journal of Materials Chemistry 2 (1992) 383–386; doi:10.1039/JM9920200383

data_7227610
_publ_section_title
;
 Isomorphous substitution in non-linear optical KTiOPO4: neutron powder
 diffraction study of KTiO(P0.5As0.5)O4
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              383
_journal_page_last               386
_journal_paper_doi               10.1039/JM9920200383
_journal_volume                  2
_journal_year                    1992
_chemical_formula_moiety         'As O10 P Ti2, 2(K)'
_chemical_formula_sum            'As0.5 K O5 P0.5 Ti'
_chemical_formula_weight         219.91
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.9695(8)
_cell_length_b                   10.6898(7)
_cell_length_c                   6.4932(4)
_cell_volume                     900.23(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           ToF
_exptl_crystal_density_diffrn    3.242
_pd_proc_ls_prof_R_factor        0.0288
_pd_proc_ls_prof_wR_factor       0.0423
_refine_ls_number_parameters     96
_cod_data_source_file            J-Mater-Chem-1992-2-383-386.cif
_cod_data_source_block           KTiOPAs
_cod_depositor_comments          'Change the cell parameter b'
_cod_original_cell_volume        900.2(2)
_cod_database_code               7227610
Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin; The Journal of Physical Chemistry C 121 (2017) 2755–; doi:10.1021/acs.jpcc.6b11111

data_1545186
_publ_section_title
;
 Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2755
_journal_paper_doi               10.1021/acs.jpcc.6b11111
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'Al56 H600 Na56 O684 Si136'
_chemical_name_mineral           Faujasite-NaY
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   24.6640(3)
_cell_length_b                   24.6640(3)
_cell_length_c                   24.6640(3)
_cell_measurement_temperature    323
_cell_volume                     15003.4(3)
_cod_data_source_file            jp6b11111_si_003.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 1545186.cif.'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Na56 Al56 Si136 O384 H600 O300'
_cod_database_code               1545186
Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore composition by high-temperature powder X-ray diffraction Note: Eu2Zr2O7 at 1173 K
Hagiwara, T.; Nomura, K.; Kageyama, H.; Journal of the Ceramic Society of Japan 125 (2017) 65–70; doi:

data_1545190
_publ_section_title
;
 Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore
 composition by high-temperature powder X-ray diffraction Note: Eu2Zr2O7
 at 1173 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              65
_journal_page_last               70
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'Eu2 O7 Zr2'
_chemical_name_common            'Eu2Zr2O7 at 1173 K'
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.650(1)
_cell_length_b                   10.650(1)
_cell_length_c                   10.650(1)
_cell_volume                     1207.9(2)
_diffrn_ambient_temperature      1173
_cod_data_source_file            Eu2Zr2O7-1173K.cif
_cod_data_source_block           Eu2Zr2O7-1173K
_cod_original_formula_sum        'Eu2 Zr2 O7'
_cod_database_code               1545190
Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore composition by high-temperature powder X-ray diffraction Note: Eu2Zr2O7 at 298 K
Hagiwara, T.; Nomura, K.; Kageyama, H.; Journal of the Ceramic Society of Japan 125 (2017) 65–70; doi:

data_1545191
_publ_section_title
;
 Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore
 composition by high-temperature powder X-ray diffraction Note: Eu2Zr2O7
 at 298 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              65
_journal_page_last               70
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'Eu2 O7 Zr2'
_chemical_name_common            Eu2Zr2O7
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.546(1)
_cell_length_b                   10.546(1)
_cell_length_c                   10.546(1)
_cell_volume                     1172.91(19)
_diffrn_ambient_temperature      298
_cod_data_source_file            Eu2Zr2O7-298K.cif
_cod_data_source_block           Eu2Zr2O7
_cod_original_formula_sum        'Eu2 Zr2 O7'
_cod_database_code               1545191
Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore composition by high-temperature powder X-ray diffraction Note: La2Zr2O7 at 298 K
Hagiwara, T.; Nomura, K.; Kageyama, H.; Journal of the Ceramic Society of Japan 125 (2017) 65–70; doi:

data_1545192
_publ_section_title
;
 Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore
 composition by high-temperature powder X-ray diffraction Note: La2Zr2O7
 at 298 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              65
_journal_page_last               70
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'La2 O7 Zr2'
_chemical_name_common            La2Zr2O7
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.816(1)
_cell_length_b                   10.816(1)
_cell_length_c                   10.816(1)
_cell_volume                     1265.3(2)
_diffrn_ambient_temperature      298
_cod_data_source_file            La2Zr2O7-298K.cif
_cod_data_source_block           La2Zr2O7
_cod_original_formula_sum        'La2 Zr2 O7'
_cod_database_code               1545192
Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore composition by high-temperature powder X-ray diffraction Note: La2Zr2O7 at 1173 K
Hagiwara, T.; Nomura, K.; Kageyama, H.; Journal of the Ceramic Society of Japan 125 (2017) 65–70; doi:

data_1545193
_publ_section_title
;
 Crystal structure analysis of Ln2Zr2O7 (Ln = Eu and La) with a pyrochlore
 composition by high-temperature powder X-ray diffraction Note: La2Zr2O7
 at 1173 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              65
_journal_page_last               70
_journal_volume                  125
_journal_year                    2017
_chemical_formula_sum            'La2 O7 Zr2'
_chemical_name_common            'La2Zr2O7 at 1173 K'
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.904(1)
_cell_length_b                   10.904(1)
_cell_length_c                   10.904(1)
_cell_volume                     1296.5(2)
_diffrn_ambient_temperature      1173
_cod_data_source_file            La2Zr2O7-1173K.cif
_cod_data_source_block           La2Zr2O7-1173K
_cod_original_formula_sum        'La2 Zr2 O7'
_cod_database_code               1545193
Isomorphous substitution in non-linear optical KTiOPO4: powder diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4, Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
Crennel, Susan J.; Cheetham, Anthony K.; Kaduk, James, A.; Jarman, Richard H.; Journal of Materials Chemistry 2 (1992) 785–792; doi:10.1039/JM9920200785

data_7227625
_publ_section_title
;
 Isomorphous substitution in non-linear optical KTiOPO4: powder
 diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4,
 Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              785
_journal_page_last               792
_journal_paper_doi               10.1039/JM9920200785
_journal_volume                  2
_journal_year                    1992
_chemical_formula_sum            'K0.5 O5 P Rb0.5 Sn'
_chemical_formula_weight         291.964
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.2382(4)
_cell_length_b                   10.7083(3)
_cell_length_c                   6.5581(2)
_cell_volume                     929.67(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    4.172
_pd_proc_ls_prof_R_factor        0.1158
_pd_proc_ls_prof_wR_expected     0.2042
_pd_proc_ls_prof_wR_factor       0.1556
_refine_ls_R_Fsqd_factor         0.0666
_cod_data_source_file            J-Mater-Chem-1992-2-785-792-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Joint Rietveld analysis of time-of-flight neutron and
X-ray posder diffraction data
Neutron R values :
Rp = 0.0628; Rwp = 0.0356; RF = 0.0254; Rexp = 0.0196
;
_cod_original_cell_volume        929.66(6)
_cod_database_code               7227625
Isomorphous substitution in non-linear optical KTiOPO4: powder diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4, Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
Crennel, Susan J.; Cheetham, Anthony K.; Kaduk, James, A.; Jarman, Richard H.; Journal of Materials Chemistry 2 (1992) 785–792; doi:10.1039/JM9920200785

data_7227626
_publ_section_title
;
 Isomorphous substitution in non-linear optical KTiOPO4: powder
 diffraction studies of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4,
 Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              785
_journal_page_last               792
_journal_paper_doi               10.1039/JM9920200785
_journal_volume                  2
_journal_year                    1992
_chemical_formula_sum            'K0.5 Na0.5 O5 P Sn0.5 Ti0.5'
_chemical_formula_weight         225.303
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.8826(4)
_cell_length_b                   10.6384(4)
_cell_length_c                   6.3898(2)
_cell_volume                     875.72(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    3.418
_pd_proc_ls_prof_R_factor        0.0610
_pd_proc_ls_prof_wR_expected     0.0224
_pd_proc_ls_prof_wR_factor       0.0828
_refine_ls_R_Fsqd_factor         0.078
_cod_data_source_file            J-Mater-Chem-1992-2-785-792-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Joint Rietveld analysis of time-of-flight neutron and
X-ray posder diffraction data
Neutron R values from 3 data banks:
Rp = 0.0318; Rwp = 0.0444; RF = 0.0490; Rexp = 0.0197
Rp = 0.0366; Rwp = 0.0514; RF = 0.0363; Rexp = 0.0188
Rp = 0.0468; Rwp = 0.0363; RF = 0.0484; Rexp = 0.0319
;
_cod_original_cell_volume        875.72(8)
_cod_database_code               7227626