LMucko/crystallography-open-database huggingface dataset:
Processes of ordering of structural elements, critical and noncritical parameters of phase transitions in the (NH4)3WO3F3 crystal
M.S. Molokeev; S.V. Misyul; Physics of the Solid State 54 (2012) 155–165; doi:10.1134/S1063783412010222

data_1529331
_publ_section_title
;
 Processes of ordering of structural elements, critical and noncritical
 parameters of phase transitions in the (NH4)3WO3F3 crystal
;
_journal_issue                   1
_journal_name_full               'Physics of the Solid State'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1134/S1063783412010222
_journal_volume                  54
_journal_year                    2012
_chemical_formula_sum            'F12 H32 N12 O12 W4'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   9.1531(1)
_cell_length_b                   9.1531(1)
_cell_length_c                   9.1531(1)
_cell_volume                     766.840(15)
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_pd_meas_scan_method             step
_pd_spec_mount_mode              reflection
_cod_data_source_file            NH43WO3F3_298K.cif
_cod_data_source_block           a
_cod_original_cell_volume        766.85(2)
_cod_original_sg_symbol_Hall     '-F 4 2 3            '
_cod_original_sg_symbol_H-M      'F M -3 M            '
_cod_original_formula_sum        'W4 N12 H32 F12 O12 '
_cod_database_code               1529331
_cod_database_fobs_code          1529331
Processes of ordering of structural elements, critical and noncritical parameters of phase transitions in the (NH4)3WO3F3 crystal
M.S. Molokeev; S.V. Misyul; Physics of the Solid State 54 (2012) 155–165; doi:10.1134/S1063783412010222

data_1529332
_publ_section_title
;
 Processes of ordering of structural elements, critical and noncritical
 parameters of phase transitions in the (NH4)3WO3F3 crystal
;
_journal_issue                   1
_journal_name_full               'Physics of the Solid State'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1134/S1063783412010222
_journal_volume                  54
_journal_year                    2012
_chemical_formula_sum            'F18 H48 N18 O18 W6'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.092(3)
_cell_angle_beta                 90.509(3)
_cell_angle_gamma                90.231(5)
_cell_formula_units_Z            6
_cell_length_a                   6.4537(5)
_cell_length_b                   9.1507(4)
_cell_length_c                   19.2771(7)
_cell_volume                     1138.37(11)
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_pd_meas_scan_method             step
_pd_spec_mount_mode              reflection
_cod_data_source_file            NH43WO3F3_133K.cif
_cod_data_source_block           b
_cod_original_cell_volume        1138.4(1)
_cod_original_sg_symbol_Hall     '-P 1                '
_cod_original_sg_symbol_H-M      'P -1                '
_cod_original_formula_sum        'W6 F18 O18 N18 H48 '
_cod_database_code               1529332
_cod_database_fobs_code          1529332
Structural Changes during Phase Transitions, Critical and Noncritical Order Parameters in the Elpasolite Cs2RbDyF6
S.V. Misjul; M.S. Molokeev; L.V. Osokina; I.N. Saphonov; Journal of Siberian Federal University. Mathematics & Physics 5 (2012) 566–575; doi:

data_1529334
_publ_section_title
;
 Structural Changes during Phase Transitions, Critical and Noncritical
 Order Parameters in the Elpasolite Cs2RbDyF6
;
_journal_issue                   4
_journal_name_full
'Journal of Siberian Federal University. Mathematics & Physics'
_journal_page_first              566
_journal_page_last               575
_journal_volume                  5
_journal_year                    2012
_chemical_formula_sum            'Cs2 Dy F6 Rb'
_chemical_formula_weight         627.77
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.356(7)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   6.8072(8)
_cell_length_b                   6.8012(9)
_cell_length_c                   9.6379(18)
_cell_volume                     446.20(11)
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_diffrn    4.6742
_pd_meas_2theta_range_inc        0.0161
_pd_meas_2theta_range_max        109.9000
_pd_meas_2theta_range_min        5.0000
_pd_proc_ls_prof_wR_expected     0.05155
_pd_proc_ls_prof_wR_factor       0.11835
_refine_ls_R_factor_all          0.09221
_refine_ls_R_I_factor            0.04844
_refine_ls_shift/su_max          1.81795
_cod_data_source_file            Cs2RbDyF6_133K.cif
_cod_data_source_block           b
_cod_original_sg_symbol_Hall     '-P 2YN              '
_cod_original_sg_symbol_H-M      'P 21/n              '
_cod_original_formula_sum        'Cs2 Dy F6 Rb '
_cod_database_code               1529334
_cod_database_fobs_code          1529334
Specific features of the crystal structure and magnetic properties of the DyFeTi2O7 compound
T.V. Drokina; G.A. Petrakovskii; M.S. Molokeev; D.A. Velikanov; O.N. Pletnev; O.A. Bayukov; Physics of the Solid State 55 (2013) 2037–2042; doi:10.1134/S1063783413100107

data_1529335
_publ_section_title
;
 Specific features of the crystal structure and magnetic properties of the
 DyFeTi2O7 compound
;
_journal_issue                   10
_journal_name_full               'Physics of the Solid State'
_journal_page_first              2037
_journal_page_last               2042
_journal_paper_doi               10.1134/S1063783413100107
_journal_volume                  55
_journal_year                    2013
_chemical_formula_moiety         'Dy8 Fe8.58 O56 Ti15.42'
_chemical_formula_sum            'Dy8 Fe8.58 O56 Ti15.42'
_chemical_formula_weight         3413.32
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.84698(14)
_cell_length_b                   13.57512(19)
_cell_length_c                   7.36519(10)
_cell_measurement_temperature    300
_cell_volume                     984.53(2)
_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    130.421
_exptl_crystal_density_diffrn    5.7378(21)
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        0.979
_pd_proc_ls_prof_wR_expected     0.573
_pd_proc_ls_prof_wR_factor       1.017
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.775
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            DyFeTi2O7.cif
_cod_data_source_block           a
_cod_original_cell_volume        984.535(24)
_cod_original_sg_symbol_Hall
;
-P 2b 2ac
;
_cod_original_sg_symbol_H-M      Pcnb
_cod_original_formula_sum
;
Dy8 Fe8.58 O56 Ti15.42
;
_cod_database_code               1529335
_cod_database_fobs_code          1529335
Ferroelastic phase transitions in (NH4)2TaF7
E.I. Pogoreltsev; S.V. Melnikova; A.V. Kartashev; M.S. Molokeev; M.V. Gorev; I.N. Flerov; N.M. Laptash; Physics of the Solid State 55 (2013) 611–618; doi:10.1134/S1063783413030232

data_1529336
_publ_section_title
;
 Ferroelastic phase transitions in (NH4)2TaF7
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              611
_journal_page_last               618
_journal_paper_doi               10.1134/S1063783413030232
_journal_volume                  55
_journal_year                    2013
_chemical_formula_sum            'F7 N2 Ta'
_chemical_formula_weight         341.95
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_type_scat_source
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   5.89467(27)
_cell_length_b                   5.89467(27)
_cell_length_c                   10.68564(48)
_cell_volume                     371.30(3)
_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_crystal_density_diffrn    3.0597
_pd_meas_2theta_range_inc        0.0161
_pd_meas_2theta_range_max        109.9000
_pd_meas_2theta_range_min        5.0000
_pd_meas_scan_method             step
_pd_proc_ls_prof_wR_expected     0.04717
_pd_proc_ls_prof_wR_factor       0.11290
_pd_spec_mount_mode              reflection
_refine_ls_R_factor_all          0.05232
_refine_ls_R_I_factor            0.07440
_refine_ls_shift/su_max          0.03685
_cod_data_source_file            NH42TaF7.cif
_cod_data_source_block           a
_cod_original_cell_volume        371.297(38)
_cod_original_sg_symbol_Hall     '-P 4A 2A            '
_cod_original_sg_symbol_H-M      'P 4/N M M           '
_cod_original_formula_sum        'F7 N2 Ta '
_cod_database_code               1529336
_cod_database_fobs_code          1529336
Linear structural evolution induced tunable photoluminescence in clinopyroxene solid-solution phosphors
Z. Xia; Yu. Zhang; M.S. Molokeev; V.V. Atuchin; Y. Luo; Scientific Reports 3 (2013) 1–7; doi:10.1038/srep03310

data_1529337
_publ_section_title
;
 Linear structural evolution induced tunable photoluminescence in
 clinopyroxene solid-solution phosphors
;
_journal_issue                   3310
_journal_name_full               'Scientific Reports'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1038/srep03310
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'Eu0.12 O24 Sc4 Si8, 3.88(Na)'
_chemical_formula_sum            'Eu0.12 Na3.88 O24 Sc4 Si8'
_chemical_formula_weight         896.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.0901(17)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.83633(33)
_cell_length_b                   9.06851(30)
_cell_length_c                   5.34709(18)
_cell_measurement_temperature    300
_cell_volume                     455.90(3)
_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    22.522
_exptl_crystal_density_diffrn    3.263
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.008005
_pd_meas_2theta_range_min        5.002441
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.823
_pd_proc_ls_prof_wR_expected     3.347
_pd_proc_ls_prof_wR_factor       8.267
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.470
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NaScSi2O6_Eu.cif
_cod_data_source_block           a
_cod_original_cell_volume        455.904(26)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum
;
Eu0.12 Na3.88 O24 Sc4 Si8
;
_cod_database_code               1529337
_cod_database_fobs_code          1529337
Linear structural evolution induced tunable photoluminescence in clinopyroxene solid-solution phosphors
Z. Xia; Yu. Zhang; M.S. Molokeev; V.V. Atuchin; Y. Luo; Scientific Reports 3 (2013) 1–7; doi:10.1038/srep03310

data_1529338
_publ_section_title
;
 Linear structural evolution induced tunable photoluminescence in
 clinopyroxene solid-solution phosphors
;
_journal_issue                   3310
_journal_name_full               'Scientific Reports'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1038/srep03310
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
;
Eu0.12 Mg0.70 O24 Sc3.30 Si8, 0.676(Ca), 3.204(Na)
;
_chemical_formula_sum            'Ca0.68 Eu0.12 Mg0.7 Na3.2 O24 Sc3.3 Si8'
_chemical_formula_weight         893.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.7129(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.81825(20)
_cell_length_b                   9.04929(19)
_cell_length_c                   5.32748(10)
_cell_measurement_temperature    300
_cell_volume                     453.342(16)
_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    22.337
_exptl_crystal_density_diffrn    3.272
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.008005
_pd_meas_2theta_range_min        5.002441
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.747
_pd_proc_ls_prof_wR_expected     3.348
_pd_proc_ls_prof_wR_factor       6.605
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.973
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaMg0p2NaSc0p8Si2O6.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum
;
Ca0.68 Eu0.12 Mg0.70 Na3.20 O24 Sc3.30 Si8
;
_cod_database_code               1529338
_cod_database_fobs_code          1529338
Linear structural evolution induced tunable photoluminescence in clinopyroxene solid-solution phosphors
Z. Xia; Yu. Zhang; M.S. Molokeev; V.V. Atuchin; Y. Luo; Scientific Reports 3 (2013) 1–7; doi:10.1038/srep03310

data_1529339
_publ_section_title
;
 Linear structural evolution induced tunable photoluminescence in
 clinopyroxene solid-solution phosphors
;
_journal_issue                   3310
_journal_name_full               'Scientific Reports'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1038/srep03310
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
;
Eu0.20 Mg3.10 O24 Sc0.90 Si8, 2.944(Ca), 0.856(Na)
;
_chemical_formula_sum            'Ca2.94 Eu0.2 Mg3.1 Na0.86 O24 Sc0.9 Si8'
_chemical_formula_weight         892.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.0140(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.77208(30)
_cell_length_b                   8.97795(29)
_cell_length_c                   5.27439(17)
_cell_measurement_temperature    300
_cell_volume                     444.78(2)
_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    23.472
_exptl_crystal_density_diffrn    3.332244
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0204827094
_pd_meas_2theta_range_max        135.003857
_pd_meas_2theta_range_min        5.0001
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.119
_pd_proc_ls_prof_wR_expected     3.183
_pd_proc_ls_prof_wR_factor       5.494
_pd_proc_number_of_points        6347
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.726
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaMg0p3NaSc0p7Si2O6.cif
_cod_data_source_block           a
_cod_original_cell_volume        444.782(24)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum
;
Ca2.94 Eu0.20 Mg3.10 Na0.86 O24 Sc0.90 Si8
;
_cod_database_code               1529339
_cod_database_fobs_code          1529339
Linear structural evolution induced tunable photoluminescence in clinopyroxene solid-solution phosphors
Z. Xia; Yu. Zhang; M.S. Molokeev; V.V. Atuchin; Y. Luo; Scientific Reports 3 (2013) 1–7; doi:10.1038/srep03310

data_1529340
_publ_section_title
;
 Linear structural evolution induced tunable photoluminescence in
 clinopyroxene solid-solution phosphors
;
_journal_issue                   3310
_journal_name_full               'Scientific Reports'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1038/srep03310
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
;
Eu0.12 Mg1.71 O24 Sc2.29 Si8, 1.66(Ca), 2.224(Na)
;
_chemical_formula_sum            'Ca1.66 Eu0.12 Mg1.71 Na2.22 O24 Sc2.29 Si8'
_chemical_formula_weight         889.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.3587(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.79577(20)
_cell_length_b                   9.01952(19)
_cell_length_c                   5.30306(11)
_cell_measurement_temperature    300
_cell_volume                     449.574(16)
_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    22.068
_exptl_crystal_density_diffrn    3.283455
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.008005
_pd_meas_2theta_range_min        5.002441
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.871
_pd_proc_ls_prof_wR_expected     3.285
_pd_proc_ls_prof_wR_factor       5.178
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.576
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaMg0p4NaSc0p6Si2O6.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum
;
Ca1.66 Eu0.12 Mg1.71 Na2.22 O24 Sc2.29 Si8
;
_cod_database_code               1529340
_cod_database_fobs_code          1529340
Linear structural evolution induced tunable photoluminescence in clinopyroxene solid-solution phosphors
Z. Xia; Yu. Zhang; M.S. Molokeev; V.V. Atuchin; Y. Luo; Scientific Reports 3 (2013) 1–7; doi:10.1038/srep03310

data_1529341
_publ_section_title
;
 Linear structural evolution induced tunable photoluminescence in
 clinopyroxene solid-solution phosphors
;
_journal_issue                   3310
_journal_name_full               'Scientific Reports'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1038/srep03310
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
;
Eu0.12 Mg2.44 O24 Sc1.56 Si8, 2.364(Ca), 1.516(Na)
;
_chemical_formula_sum            'Ca2.36 Eu0.12 Mg2.44 Na1.52 O24 Sc1.56 Si8'
_chemical_formula_weight         886.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.1333(14)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.78235(44)
_cell_length_b                   8.99721(41)
_cell_length_c                   5.28777(23)
_cell_measurement_temperature    300
_cell_volume                     447.07(3)
_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    21.841
_exptl_crystal_density_diffrn    3.290859
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.020254
_pd_meas_2theta_range_max        120.008005
_pd_meas_2theta_range_min        5.002441
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.213
_pd_proc_ls_prof_wR_expected     3.206
_pd_proc_ls_prof_wR_factor       5.699
_pd_proc_number_of_points        5678.1655
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.778
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CaMg0p6NaSc0p4Si2O6.cif
_cod_data_source_block           a
_cod_original_cell_volume        447.069(35)
_cod_original_sg_symbol_Hall
;
-C 2yc
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum
;
Ca2.36 Eu0.12 Mg2.44 Na1.52 O24 Sc1.56 Si8
;
_cod_database_code               1529341
_cod_database_fobs_code          1529341