LMucko/crystallography-open-database huggingface dataset:
Powder neutron diffraction study of phase transitions in and a phase diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
Singh, Akhilesh Kumar; Pandey, Dhananjai; Zaharko, Oksana; Physical Review B 74 (2006) 1–18; doi:10.1103/PhysRev.74.1

data_1501509
_publ_section_title
;
 Powder neutron diffraction study of phase transitions in and a phase
 diagram of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3
;
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.74.1
_journal_volume                  74
_journal_year                    2006
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.75-[PbTiO3]0.25'
_chemical_formula_sum            'Mg0.25 Nb0.5 O3 Pb Ti0.25'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.02545(1)
_cell_length_b                   4.02545(1)
_cell_length_c                   4.02545(1)
_cell_volume                     65.2294(3)
_diffrn_ambient_temperature      500
_journal_article_reference       024101
_journal_pages_number            18
_cod_data_source_file            PMN0_25PT_Pm-3m_DC38.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Pb1 Mg0.25 Nb0.5 Ti0.25 O3'
_cod_database_code               1501509
Evidence for MB and MC phases in the morphotropic phase boundary region of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
Singh, Akhilesh Kumar; Pandey, Dhananjai; Physical Review B 67 (2003) 1–18; doi:10.1103/PhysRev.67.1

data_1501510
_publ_section_title
;
 Evidence for MB and MC phases in the morphotropic phase boundary region
 of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
;
_journal_issue                   6
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               18
_journal_paper_doi               10.1103/PhysRev.67.1
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.61-[PbTiO3]0.39'
_chemical_formula_sum            'Mg0.203 Nb0.407 O3 Pb Ti0.39'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9920(0)
_cell_length_b                   3.9920(0)
_cell_length_c                   4.0516(1)
_cell_volume                     64.5666(16)
_journal_article_reference       064102
_cod_data_source_file            PMN0_39PT_P4mm_DC39.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Pb1 Mg0.203 Nb0.407 Ti0.39 O3'
_cod_database_code               1501510
_journal_article_numberofpages   12
Evidence for MB and MC phases in the morphotropic phase boundary region of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
Singh, Akhilesh Kumar; Pandey, Dhananjai; Physical Review B 67 (2003) 1–12; doi:10.1103/PhysRev.67.1

data_1501511
_publ_section_title
;
 Evidence for MB and MC phases in the morphotropic phase boundary region
 of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
;
_journal_issue                   6
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.1103/PhysRev.67.1
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.68-[PbTiO3]0.32'
_chemical_formula_sum            'Mg0.227 Nb0.453 O3 Pb Ti0.32'
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.146(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0183(2)
_cell_length_b                   4.0046(1)
_cell_length_c                   4.0276(2)
_cell_volume                     64.811(5)
_diffrn_ambient_temperature      80
_journal_article_reference       064102
_cod_data_source_file            PMN0_32PT_Pm_DC40.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Pb1 Mg0.227 Nb0.453 Ti0.32 O3'
_cod_database_code               1501511
_journal_article_numberofpages   12
Evidence for MB and MC phases in the morphotropic phase boundary region of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
Singh, Akhilesh Kumar; Pandey, Dhananjai; Physical Review B 67 (2003) 1–12; doi:10.1103/PhysRev.67.1

data_1501512
_publ_section_title
;
 Evidence for MB and MC phases in the morphotropic phase boundary region
 of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
;
_journal_issue                   6
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.1103/PhysRev.67.1
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.71-[PbTiO3]0.29'
_chemical_formula_sum            'Mg0.237 Nb0.473 O3 Pb Ti0.29'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.136(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6951(2)
_cell_length_b                   5.6813(2)
_cell_length_c                   4.0138(1)
_cell_volume                     129.868(7)
_journal_article_reference       064102
_cod_data_source_file            PMN0_29PT_Cm_DC41.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Pb1 Mg0.237 Nb0.473 Ti0.29 O3'
_cod_database_code               1501512
_journal_article_numberofpages   12
Evidence for MB and MC phases in the morphotropic phase boundary region of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
Singh, Akhilesh Kumar; Pandey, Dhananjai; Physical Review B 67 (2003) 1–12; doi:10.1103/PhysRev.67.1

data_1501513
_publ_section_title
;
 Evidence for MB and MC phases in the morphotropic phase boundary region
 of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
;
_journal_issue                   6
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.1103/PhysRev.67.1
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.74-[PbTiO3]0.26'
_chemical_formula_sum            'Mg0.247 Nb0.493 O3 Pb Ti0.26'
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.6841(1)
_cell_length_b                   5.6841(1)
_cell_length_c                   6.9800(1)
_cell_volume                     195.303(6)
_journal_article_reference       064102
_cod_data_source_file            PMN0_26PT_R3mH_DC42.cif
_cod_data_source_block           chateigner_
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_original_formula_sum        'Pb1 Mg0.247 Nb0.493 Ti0.26 O3'
_cod_database_code               1501513
_journal_article_numberofpages   12
Evidence for MB and MC phases in the morphotropic phase boundary region of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
Singh, Akhilesh Kumar; Pandey, Dhananjai; Physical Review B 67 (2003) 1–12; doi:10.1103/PhysRev.67.1

data_1501514
_publ_section_title
;
 Evidence for MB and MC phases in the morphotropic phase boundary region
 of (1-x)[Pb(Mg1/3Nb2/3)O3]-xPbTiO3: a Rietveld study
;
_journal_issue                   6
_journal_name_full
;
Physical Review B
;
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.1103/PhysRev.67.1
_journal_volume                  67
_journal_year                    2003
_chemical_formula_structural     '[Pb(Mg1/3Nb2/3)O3]0.8-[PbTiO3]0.20'
_chemical_formula_sum            'Mg0.267 Nb0.533 O3 Pb Ti0.2'
_space_group_IT_number           160
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.6921(1)
_cell_length_b                   5.6921(1)
_cell_length_c                   6.9882(2)
_cell_volume                     196.083(7)
_journal_article_reference       064102
_cod_data_source_file            PMN0_20PT_R3mH_DC43.cif
_cod_data_source_block           chateigner_
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_original_formula_sum        'Pb1 Mg0.267 Nb0.533 Ti0.2 O3'
_cod_database_code               1501514
_journal_article_numberofpages   12
Effects of Oxygen Content on Bi3Mn3O11+δ: From 45 K Antiferromagnetism to Room-Temperature True Ferromagnetism
Alexei A. Belik; Eiji Takayama-Muromachi; Journal of the American Chemical Society 132 (2010) 12426–12432; doi:10.1021/ja1043598

data_4103008
_publ_section_title
;
 Effects of Oxygen Content on Bi3Mn3O11+\d: From 45 K Antiferromagnetism
 to Room-Temperature True Ferromagnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12426
_journal_page_last               12432
_journal_paper_doi               10.1021/ja1043598
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Bi3 Mn3 O10.5'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.11919(8)
_cell_length_b                   9.11919(8)
_cell_length_c                   9.11919(8)
_cell_volume                     758.348(12)
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\\a~1~'
_diffrn_radiation_wavelength     0.41916
_pd_block_id
2010-07-29|PHASE_01|..creator_name..|..instr_name..
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        52.490
_pd_meas_2theta_range_min        2.500
_pd_meas_number_of_points        5000
_pd_meas_scan_method             step
_pd_phase_name                   Bi3Mn3O10.5
_pd_proc_ls_prof_R_factor        0.032
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.03
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    4
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja1043598_si_002.cif
_cod_data_source_block           RIETAN_phase_1
_cod_original_cell_volume        758.35(1)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4103008
Effects of Oxygen Content on Bi3Mn3O11+δ: From 45 K Antiferromagnetism to Room-Temperature True Ferromagnetism
Alexei A. Belik; Eiji Takayama-Muromachi; Journal of the American Chemical Society 132 (2010) 12426–12432; doi:10.1021/ja1043598

data_4103009
_publ_section_title
;
 Effects of Oxygen Content on Bi3Mn3O11+\d: From 45 K Antiferromagnetism
 to Room-Temperature True Ferromagnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12426
_journal_page_last               12432
_journal_paper_doi               10.1021/ja1043598
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Bi3 Mn3 O11.6'
_space_group_IT_number           201
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      201
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.11151(6)
_cell_length_b                   9.11151(6)
_cell_length_c                   9.11151(6)
_cell_volume                     756.434(9)
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\\a~1~'
_diffrn_radiation_wavelength     0.41916
_pd_block_id
2010-07-29|PHASE_01|..creator_name..|..instr_name..
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        52.490
_pd_meas_2theta_range_min        2.500
_pd_meas_number_of_points        5000
_pd_phase_name                   Bi3Mn3O11.6
_pd_proc_ls_prof_R_factor        0.023
_pd_proc_ls_prof_wR_expected     0.014
_pd_proc_ls_prof_wR_factor       0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    3
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ja1043598_si_003.cif
_cod_data_source_block           RIETAN_phase_1
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4103009
Neutron diffraction studies of Pb (Zrx Ti1-x) O3 ceramics
Frantti, J.; Lappalainen, J.; Eriksson, S.; Lantto, V.; Nishio, S.; Kakihana, M.; Ivanov, S.; Rundlof, H.; Japanese Journal of Applied Physics, Part 1 39 (2000) 5697–5703; doi:10.1143/JJAP.39.5697

data_1501515
_publ_section_title
;
 Neutron diffraction studies of Pb (Zrx Ti1-x) O3 ceramics
;
_journal_name_full
;
Japanese Journal of Applied Physics, Part 1
;
_journal_page_first              5697
_journal_page_last               5703
_journal_paper_doi               10.1143/JJAP.39.5697
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     PbMg0.8Ti0.2O3
_chemical_formula_sum            'Mg0.8 O3 Pb Ti0.2'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.952510(25)
_cell_length_b                   3.952510(25)
_cell_length_c                   4.14840(6)
_cell_volume                     64.8077(11)
_cod_data_source_file            PZ08T02_P4mm_DC44.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'Pb Mg0.8 Ti0.2 O3'
_cod_database_code               1501515
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501516
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.90590(6)
_cell_length_b                   2.90590(6)
_cell_length_c                   2.83767(8)
_cell_volume                     20.7517(8)
_diffrn_ambient_pressure         1.01E2
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC45.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501516
Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos; Journal of the American Chemical Society 132 (2010) 15277–15285; doi:10.1021/ja106142x

data_4103386
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_section_title
;
 Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks:
 Analogous Structures with Different Adsorption Mechanisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15277
_journal_page_last               15285
_journal_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C32 N8 O15 V3'
_chemical_formula_weight         889.22
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_audit_author_name               ceak
_audit_creation_date             2010-03-07T17:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-03-07T17:44  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                   20.4563(33)
_cell_length_b                   15.6609(19)
_cell_length_c                   14.4447(16)
_cell_volume                     4627.6(11)
_computing_structure_refinement  GSAS
_pd_block_id                     2010-03-07T17:44|47STYRES4_phase1|ceak||
_pd_phase_name                   'mil47 with styrene in high loading'
_refine_ls_goodness_of_fit_all   0.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.04
_refine_ls_shift/su_mean         0.52
_cod_data_source_file            ja106142x_si_001_1.cif
_cod_data_source_block           47STYRES4_phase_1
_cod_original_cell_volume        4627.5(10)
_cod_database_code               4103386
Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos; Journal of the American Chemical Society 132 (2010) 15277–15285; doi:10.1021/ja106142x

data_4103388
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_section_title
;
 Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks:
 Analogous Structures with Different Adsorption Mechanisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15277
_journal_page_last               15285
_journal_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C16.09 Al O5'
_chemical_formula_weight         300.24
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_author_name               ceak
_audit_creation_date             2010-02-07T15:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.6387(6)
_cell_length_b                   15.7610(14)
_cell_length_c                   14.1961(14)
_cell_volume                     1485.4(2)
_computing_structure_refinement  GSAS
_pd_block_id                     2010-02-07T15:53|MIL53EBRES_phase1|ceak||
_pd_phase_name                   'MIL53 ht with ethylbenzene'
_refine_ls_goodness_of_fit_all   6.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.15
_refine_ls_shift/su_mean         0.12
_cod_data_source_file            ja106142x_si_002_1.cif
_cod_data_source_block           MIL53EBRES_phase_1
_cod_original_cell_volume        1485.37(22)
_cod_original_formula_sum        'C16.09 Al O5.00'
_cod_database_code               4103388
Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos; Journal of the American Chemical Society 132 (2010) 15277–15285; doi:10.1021/ja106142x

data_4103389
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_section_title
;
 Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks:
 Analogous Structures with Different Adsorption Mechanisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15277
_journal_page_last               15285
_journal_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C11.5 Al O5'
_chemical_formula_weight         245.10
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_author_name               ceak
_audit_creation_date             2010-02-07T15:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.72(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.276(20)
_cell_length_b                   7.5323(34)
_cell_length_c                   6.760(6)
_cell_volume                     1014.4(15)
_computing_structure_refinement  GSAS
_pd_block_id                     2010-02-07T15:53|MIL53EBRES_phase2|ceak||
_pd_phase_name                   'MIL 53 lt with ethylbenzene'
_refine_ls_goodness_of_fit_all   6.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.15
_refine_ls_shift/su_mean         0.12
_cod_data_source_file            ja106142x_si_002_2.cif
_cod_data_source_block           MIL53EBRES_phase_2
_cod_original_cell_volume        1014.4(12)
_cod_original_formula_sum        'C11.50 Al O5'
_cod_database_code               4103389