LMucko/crystallography-open-database huggingface dataset:
Oxygen Ordered Phases in LaxSr1−xMnOy(0 ≤x≤ 0.2, 2.5 ≤ y ≤ 3): An In situ Neutron Powder Diffraction Study
Suescun, Leopoldo; Dabrowski, Bogdan; Mais, James; Remsen, Steven; Richardson, James W.; Maxey, Evan R.; Jorgensen, James D.; Chemistry of Materials 20 (2008) 1636–; doi:10.1021/cm703139c

data_4001122
_publ_section_title
;
 Oxygen Ordered Phases in LaxSr1&#x2212;xMnOy(0 &#x2264;x&#x2264; 0.2, 2.5
 &#x2264; y &#x2264; 3): An In situ Neutron Powder Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_paper_doi               10.1021/cm703139c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_structural     ' Sr 3.6 La 0.4 Mn 4 O 10'
_chemical_formula_sum            'La0.2 Mn4 O5 Sr1.8'
_chemical_formula_weight         375.37
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.60595(12)
_cell_length_b                   10.92454(25)
_cell_length_c                   3.88944(11)
_cell_measurement_temperature    973(5)
_cell_volume                     238.199(10)
_pd_phase_name                   '(La0.1Sr0.9)2Mn2O5, oO, Sr2Mn2O5 type'
_cod_data_source_file            cm703139c-file003.cif
_cod_data_source_block           (L1S9)2M2O5-700_phase1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (110
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (515 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        238.199(6)
_cod_original_formula_sum        'La0.20 Mn4 O5 Sr1.80'
_cod_database_code               4001122
Oxygen Ordered Phases in LaxSr1−xMnOy(0 ≤x≤ 0.2, 2.5 ≤ y ≤ 3): An In situ Neutron Powder Diffraction Study
Suescun, Leopoldo; Dabrowski, Bogdan; Mais, James; Remsen, Steven; Richardson, James W.; Maxey, Evan R.; Jorgensen, James D.; Chemistry of Materials 20 (2008) 1636–; doi:10.1021/cm703139c

data_4001123
_publ_section_title
;
 Oxygen Ordered Phases in LaxSr1&#x2212;xMnOy(0 &#x2264;x&#x2264; 0.2, 2.5
 &#x2264; y &#x2264; 3): An In situ Neutron Powder Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_paper_doi               10.1021/cm703139c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'La0.1 Mn O2.5 Sr0.9'
_chemical_formula_weight         173.79
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.93138(4)
_cell_length_b                   3.93138
_cell_length_c                   3.93138
_cell_measurement_temperature    1173(5)
_cell_volume                     60.7624(6)
_pd_phase_name                   'La0.1Sr0.9MnO2.5 dC'
_cod_data_source_file            cm703139c-file003.cif
_cod_data_source_block           (L1S9)MO2.5-900_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (277 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        60.7620(20)
_cod_original_formula_sum        'Mn O2.50 Sr0.90 La0.10'
_cod_database_code               4001123
Oxygen Ordered Phases in LaxSr1−xMnOy(0 ≤x≤ 0.2, 2.5 ≤ y ≤ 3): An In situ Neutron Powder Diffraction Study
Suescun, Leopoldo; Dabrowski, Bogdan; Mais, James; Remsen, Steven; Richardson, James W.; Maxey, Evan R.; Jorgensen, James D.; Chemistry of Materials 20 (2008) 1636–; doi:10.1021/cm703139c

data_4001124
_publ_section_title
;
 Oxygen Ordered Phases in LaxSr1&#x2212;xMnOy(0 &#x2264;x&#x2264; 0.2, 2.5
 &#x2264; y &#x2264; 3): An In situ Neutron Powder Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_paper_doi               10.1021/cm703139c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_structural     ' Sr 4.5 La 0.5 Mn 5 O 13'
_chemical_formula_sum            'La Mn5 O13 Sr4'
_chemical_formula_weight         972.06
_space_group_IT_number           84
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.73091(28)
_cell_length_b                   8.73091
_cell_length_c                   7.70497(28)
_cell_measurement_temperature    773(5)
_cell_volume                     587.34(3)
_computing_structure_refinement  GSAS
_pd_phase_name                   '(La0.2Sr0.8)5Mn5O13, oT, Sr5Mn5O13 type'
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            cm703139c-file003.cif
_cod_data_source_block           (L2S8)5M5O13-500_overall
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (202
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (1010 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        587.34(5)
_cod_original_sg_symbol_Hall     '- P 4 c'
_cod_original_formula_sum        'La1.00 Mn5 O13 Sr4.00'
_cod_database_code               4001124
Oxygen Ordered Phases in LaxSr1−xMnOy(0 ≤x≤ 0.2, 2.5 ≤ y ≤ 3): An In situ Neutron Powder Diffraction Study
Suescun, Leopoldo; Dabrowski, Bogdan; Mais, James; Remsen, Steven; Richardson, James W.; Maxey, Evan R.; Jorgensen, James D.; Chemistry of Materials 20 (2008) 1636–; doi:10.1021/cm703139c

data_4001125
_publ_section_title
;
 Oxygen Ordered Phases in LaxSr1&#x2212;xMnOy(0 &#x2264;x&#x2264; 0.2, 2.5
 &#x2264; y &#x2264; 3): An In situ Neutron Powder Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_paper_doi               10.1021/cm703139c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_structural     'Sr 0.8 La 0.2 Mn 1 O 2.58'
_chemical_formula_sum            'La0.2 Mn O2.58 Sr0.8'
_chemical_formula_weight         194.07
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.91357(8)
_cell_length_b                   3.91357
_cell_length_c                   3.91357
_cell_measurement_temperature    1073(5)
_cell_volume                     59.9404(12)
_pd_phase_name                   'La0.2Sr0.8MnO2.6, dC'
_cod_data_source_file            cm703139c-file003.cif
_cod_data_source_block           (L2S8)MO2.6-800_phase1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (96
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (589 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        59.940(4)
_cod_original_formula_sum        'La0.20 Mn O2.58 Sr0.80'
_cod_database_code               4001125
Oxygen Ordered Phases in LaxSr1−xMnOy(0 ≤x≤ 0.2, 2.5 ≤ y ≤ 3): An In situ Neutron Powder Diffraction Study
Suescun, Leopoldo; Dabrowski, Bogdan; Mais, James; Remsen, Steven; Richardson, James W.; Maxey, Evan R.; Jorgensen, James D.; Chemistry of Materials 20 (2008) 1636–; doi:10.1021/cm703139c

data_4001126
_publ_section_title
;
 Oxygen Ordered Phases in LaxSr1&#x2212;xMnOy(0 &#x2264;x&#x2264; 0.2, 2.5
 &#x2264; y &#x2264; 3): An In situ Neutron Powder Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_paper_doi               10.1021/cm703139c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_structural     'Sr3.2 La0.8 Mn4 O10'
_chemical_formula_sum            'La0.4 Mn2 O5 Sr1.6'
_chemical_formula_weight         385.63
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.5674(21)
_cell_length_b                   10.798(4)
_cell_length_c                   3.8903(14)
_cell_measurement_temperature    573(5)
_cell_volume                     233.87(15)
_pd_phase_name                   '(La0.2Sr0.8)2Mn2O5, oO, Sr2Mn2O5 type'
_cod_data_source_file            cm703139c-file003.cif
_cod_data_source_block           oO+oT-L2S8M_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (110
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (504 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        233.87(25)
_cod_original_sg_symbol_Hall     '- P 2 2ab'
_cod_original_formula_sum        'La0.40 Mn2 O5 Sr1.60'
_cod_database_code               4001126
Oxygen Ordered Phases in LaxSr1−xMnOy(0 ≤x≤ 0.2, 2.5 ≤ y ≤ 3): An In situ Neutron Powder Diffraction Study
Suescun, Leopoldo; Dabrowski, Bogdan; Mais, James; Remsen, Steven; Richardson, James W.; Maxey, Evan R.; Jorgensen, James D.; Chemistry of Materials 20 (2008) 1636–; doi:10.1021/cm703139c

data_4001127
_publ_section_title
;
 Oxygen Ordered Phases in LaxSr1&#x2212;xMnOy(0 &#x2264;x&#x2264; 0.2, 2.5
 &#x2264; y &#x2264; 3): An In situ Neutron Powder Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1636
_journal_paper_doi               10.1021/cm703139c
_journal_volume                  20
_journal_year                    2008
_chemical_formula_structural     ' Sr 4.5 La 0.5 Mn 5 O 13'
_chemical_formula_sum            'La Mn5 O13 Sr4'
_chemical_formula_weight         972.06
_space_group_IT_number           84
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.7206(32)
_cell_length_b                   8.7206
_cell_length_c                   7.7289(28)
_cell_measurement_temperature    573(5)
_cell_volume                     587.8(3)
_pd_phase_name                   '(La0.2Sr0.8)5Mn5O13, oT, Sr5Mn5O13 type'
_cod_data_source_file            cm703139c-file003.cif
_cod_data_source_block           oO+oT-L2S8M_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (247
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (1140 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        587.8(6)
_cod_original_sg_symbol_Hall     '- P 4 c'
_cod_original_formula_sum        'La1.00 Mn5 O13 Sr4.00'
_cod_database_code               4001127
Structure of Compounds in the Sr1‒3x/2CexTiO3Homologous Series
Ubic, Rick; Subodh, Ganesanpotti; Sebastian, Mailadil T.; Gout, Delphine; Proffen, Thomas; Chemistry of Materials 20 (2008) 3127–; doi:10.1021/cm703659f

data_4001153
_publ_section_title
;
 Structure of Compounds in the Sr1--3x/2CexTiO3Homologous Series
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3127
_journal_paper_doi               10.1021/cm703659f
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ce0.445 O3 Sr0.352 Ti'
_chemical_formula_weight         189.49
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             07-10-12
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-10-12
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   5.4860
_cell_length_b                   5.4860
_cell_length_c                   13.4539
_cell_volume                     350.663
_exptl_crystal_density_diffrn    5.384
_cod_data_source_file            cm703659f-file002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        350.7
_cod_original_sg_symbol_Hall     -R_3_2"c
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ce0.445 O3 Sr0.352 Ti1'
_cod_database_code               4001153
Structure of Compounds in the Sr1‒3x/2CexTiO3Homologous Series
Ubic, Rick; Subodh, Ganesanpotti; Sebastian, Mailadil T.; Gout, Delphine; Proffen, Thomas; Chemistry of Materials 20 (2008) 3127–; doi:10.1021/cm703659f

data_4001154
_publ_section_title
;
 Structure of Compounds in the Sr1--3x/2CexTiO3Homologous Series
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3127
_journal_paper_doi               10.1021/cm703659f
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ce0.269 O3 Sr0.601 Ti'
_chemical_formula_weight         186.228755
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             07-10-12
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-10-12
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   5.5005
_cell_length_b                   5.5005
_cell_length_c                   13.4797
_cell_volume                     353.196
_exptl_crystal_density_diffrn    5.253
_cod_data_source_file            cm703659f-file002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        353.2
_cod_original_sg_symbol_Hall     -R_3_2"c
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4001154
Structure of Compounds in the Sr1‒3x/2CexTiO3Homologous Series
Ubic, Rick; Subodh, Ganesanpotti; Sebastian, Mailadil T.; Gout, Delphine; Proffen, Thomas; Chemistry of Materials 20 (2008) 3127–; doi:10.1021/cm703659f

data_4001155
_publ_section_title
;
 Structure of Compounds in the Sr1--3x/2CexTiO3Homologous Series
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3127
_journal_paper_doi               10.1021/cm703659f
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ce0.167 O3 Sr0.744 Ti'
_chemical_formula_weight         184.46
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             07-10-12
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-10-12
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   5.5062
_cell_length_b                   5.5062
_cell_length_c                   13.4989
_cell_volume                     354.432
_exptl_crystal_density_diffrn    5.185
_cod_data_source_file            cm703659f-file002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        354.4
_cod_original_sg_symbol_Hall     -R_3_2"c
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ce0.167 O3 Sr0.744 Ti1'
_cod_database_code               4001155
Structure of Compounds in the Sr1‒3x/2CexTiO3Homologous Series
Ubic, Rick; Subodh, Ganesanpotti; Sebastian, Mailadil T.; Gout, Delphine; Proffen, Thomas; Chemistry of Materials 20 (2008) 3127–; doi:10.1021/cm703659f

data_4001156
_publ_section_title
;
 Structure of Compounds in the Sr1--3x/2CexTiO3Homologous Series
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3127
_journal_paper_doi               10.1021/cm703659f
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ce0.133 O3 Sr0.795 Ti'
_chemical_formula_weight         184.02
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             07-10-12
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             07-10-12
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   5.5091
_cell_length_b                   5.5091
_cell_length_c                   13.5071
_cell_volume                     355.021
_exptl_crystal_density_diffrn    5.164
_cod_data_source_file            cm703659f-file002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        355.0
_cod_original_sg_symbol_Hall     -R_3_2"c
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ce0.133 O3 Sr0.795 Ti1'
_cod_database_code               4001156
Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
Zhou, Yongkai; Adams, Stefan; Rao, R. Prasada; Edwards, Doreen D.; Neiman, Arkady; Pestereva, N.; Chemistry of Materials 20 (2008) 6335–; doi:10.1021/cm800466y

data_4001185
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          1913
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.68078(7)
_cell_length_b                   13.32122(10)
_cell_length_c                   9.58941(7)
_cell_measurement_temperature    150
_cell_volume                     1236.648(16)
_computing_structure_refinement  GSAS
_pd_block_id
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm800466y_si_004.cif
_cod_data_source_block           T150K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' 1913K ' was changed to '1913' - the
value should be numeric and without a unit
designator.

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1236.650(20)
_cod_database_code               4001185