LMucko/crystallography-open-database huggingface dataset:
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203769
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ge0.5 La1.56 O4.33 Si0.5'
_chemical_formula_weight         335.71
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2004-06-11T10:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2004-06-11T10:12 Initial CIF as created by GSAS2CIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.8527(17)
_cell_length_b                   9.8527
_cell_length_c                   7.2714(13)
_cell_volume                     611.31(15)
_computing_structure_refinement  GSAS
_pd_block_id
2004-06-11T10:12|LA9.33SI3GE3_675K|La9.33Si3Ge3O26|Overall
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_pd_proc_ls_prof_R_factor        0.0158
_pd_proc_ls_prof_wR_factor       0.0230
_refine_ls_goodness_of_fit_all   1.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           LA9.33SI3GE3_675K_overall
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (168
times).

'_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 (82 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        611.30286
_cod_original_formula_sum        'Ge0.50 La1.56 O4.33 Si0.50'
_cod_database_code               7203769
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203770
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ge La1.33 O4.33 Sr0.33'
_chemical_formula_weight         356.33
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2004-06-11T10:29
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-06-11T10:29 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.9422(6)
_cell_length_b                   9.9422
_cell_length_c                   7.3358(4)
_cell_volume                     627.98(5)
_computing_structure_refinement  GSAS
_pd_block_id
2004-06-11T10:29|LA8SR2GE6_675K|La8Sr2Ge6O26_675K|Overall
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_pd_proc_ls_prof_R_factor        0.0130
_pd_proc_ls_prof_wR_factor       0.0182
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           LA8SR2GE6_675K_overall
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (627
times).

'_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 (172 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        627.97675
_cod_database_code               7203770
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203771
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'La1.56 O4.35 Si'
_chemical_formula_weight         314.55
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2005-03-07T16:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-07T16:15 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.81164(32)
_cell_length_b                   9.81164
_cell_length_c                   7.23354(24)
_cell_volume                     603.07(3)
_computing_structure_refinement  GSAS
_pd_block_id
2005-03-07T16:15|La933Si6_1173K|M.A.G.Aranda|Overall
_pd_phase_name
'from C:/Rietveld/Laura_Rietveld/Sinq_Dic2003/LaSiO/LaSiO_RT/LA933S'
_refine_ls_goodness_of_fit_all   1.71
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b503374h.txt
_cod_data_source_block           La933Si6_1173K_overall
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (152
times).

'_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 (63 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        603.06531
_cod_database_code               7203771
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203772
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ge La1.33 O4.33 Sr0.33'
_chemical_formula_weight         356.33
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2004-06-11T10:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-06-11T10:20 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.91268(12)
_cell_length_b                   9.91268
_cell_length_c                   7.31937(10)
_cell_volume                     622.854(11)
_computing_structure_refinement  GSAS
_pd_block_id
2004-06-11T10:20|SR2GE_NPD_RX|La8Sr2Ge6O26|Overall
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_pd_proc_ls_prof_R_factor        0.0394
_pd_proc_ls_prof_wR_factor       0.0250
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           SR2GE_NPD_RX_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (627
times).

'_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 (172 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        622.85461
_cod_database_code               7203772
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203773
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ge0.5 La1.56 O4.33 Si0.5'
_chemical_formula_weight         335.71
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2004-06-11T09:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-06-11T09:55 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.8335(4)
_cell_length_b                   9.8335
_cell_length_c                   7.25285(32)
_cell_volume                     607.37(4)
_computing_structure_refinement  GSAS
_pd_block_id
2004-06-11T09:55|SI3GE3_NPD_RX|La9.33Si3Ge3O26|Overall
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        109.99
_pd_meas_2theta_range_min        10.0
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_pd_proc_2theta_range_inc        0.03
_pd_proc_2theta_range_max        109.99391
_pd_proc_2theta_range_min        10.00391
_pd_proc_ls_prof_R_factor        0.0311
_pd_proc_ls_prof_wR_factor       0.0269
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           SI3GE3_NPD_RX_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (168
times).

'_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 (82 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        607.3692
_cod_original_formula_sum        'Ge0.50 La1.56 O4.33 Si0.50'
_cod_database_code               7203773
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203774
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'La1.55 O4.33 Si'
_chemical_formula_weight         313.37
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2005-03-07T16:01
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-03-07T16:01 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.728(6)
_cell_length_b                   9.728
_cell_length_c                   7.190(4)
_cell_volume                     589.3(5)
_computing_structure_refinement  GSAS
_pd_block_id
2005-03-07T16:01|LA933SI_ESTECHIOMETRIC|M.A.G.Aranda|Overall
_pd_phase_name                   La9.33Si6O26
_pd_proc_ls_prof_R_factor        0.0216
_pd_proc_ls_prof_wR_factor       0.0262
_refine_ls_goodness_of_fit_all   129.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           LA933SI_ESTECHIOMETRIC_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (152
times).

'_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 (67 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        589.27466
_cod_database_code               7203774
Interstitial oxygen in oxygen-stoichiometric apatites
León-Reina, Laura; Losilla, Enrique R.; Martínez-Lara, Maria; Bruque, Sebastián; Llobet, Anna; Sheptyakov, Denis V.; Aranda, Miguel A. G.; Journal of Materials Chemistry 15 (2005) 2489–; doi:10.1039/b503374h

data_7203775
_publ_section_title
;
 Interstitial oxygen in oxygen-stoichiometric apatites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2489
_journal_paper_doi               10.1039/b503374h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'La1.33 O4.33 Si Sr0.33'
_chemical_formula_weight         311.83
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_date             2004-06-11T10:37
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-06-11T10:37 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.71191(8)
_cell_length_b                   9.71191
_cell_length_c                   7.23956(7)
_cell_volume                     591.360(8)
_computing_structure_refinement  GSAS
_pd_block_id
2004-06-11T10:37|SR2SI_NPD_RX|La8Sr2Si6O26|Overall
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_pd_proc_ls_prof_R_factor        0.0403
_pd_proc_ls_prof_wR_factor       0.0231
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b503374h.txt
_cod_data_source_block           SR2SI_NPD_RX_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (817
times).

'_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 (180 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        591.36029
_cod_database_code               7203775
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203808
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'F P Sr Zn'
_chemical_formula_weight         202.962
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.03153(4)
_cell_length_b                   4.03153(4)
_cell_length_c                   9.01136(13)
_cell_volume                     146.464(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_exptl_crystal_density_diffrn    4.602
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        4001
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        120.0003
_pd_proc_2theta_range_min        0.0003
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.1907
_pd_proc_ls_prof_wR_expected     4.1966
_pd_proc_ls_prof_wR_factor       6.9783
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     19
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6334
_cod_data_source_file            b506031a.txt
_cod_data_source_block           phase1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/N M M'
_cod_original_formula_sum        SrFZnP
_cod_database_code               7203808
_pd_proc_ls_prof_cr_factor       14.6317
_pd_proc_ls_prof_cwr_factor      13.6506
_pd_proc_ls_prof_cwr_expected    8.2093
_pd_proc_ls_prof_chi2            2.7650
_pd_proc_ls_prof_echi2           2.8617
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203809
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   5.79780
_cell_length_b                   5.79780
_cell_length_c                   5.79780
_cell_volume                     194.890
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        120.0003
_pd_proc_2theta_range_min        0.0003
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.1907
_pd_proc_ls_prof_wR_expected     4.1966
_pd_proc_ls_prof_wR_factor       6.9783
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     19
_refine_ls_number_reflns         17
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.9955
_cod_data_source_file            b506031a.txt
_cod_data_source_block           SrF2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        194.88988
_cod_original_sg_symbol_H-M      'F M -3 M'
_cod_database_code               7203809
_pd_proc_ls_prof_cr_factor       14.6317
_pd_proc_ls_prof_cwr_factor      13.6506
_pd_proc_ls_prof_cwr_expected    8.2093
_pd_proc_ls_prof_chi2            2.7650
_pd_proc_ls_prof_echi2           2.8617