LMucko/crystallography-open-database huggingface dataset:
Modification of the crystal structure of Sr2−xBaxSi(O,N)4: Eu2+phosphors to improve their luminescence properties
Li, Xiaojun; Hua, Youjie; Ma, Hongping; Deng, Degang; Xu, Shiqing; CrystEngComm 17 (2015) 9123–; doi:10.1039/C5CE01605C

data_1540393
_publ_section_title
;
 Modification of the crystal structure of Sr2&#x2212;xBaxSi(O,N)4:
 Eu2+phosphors to improve their luminescence properties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9123
_journal_paper_doi               10.1039/C5CE01605C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_structural     'Sr2.85 Ba0.15 Si N O4'
_chemical_formula_sum            'Ba0.15 N O4 Si Sr2.85'
_chemical_name_systematic        'Strontium Barium Silicate Oxynitride'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_audit_creation_date             2015-08-03
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.6796(4)
_cell_length_b                   7.1386(6)
_cell_length_c                   9.7639(1)
_cell_measurement_temperature    300(2)
_cell_volume                     395.87(4)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      295(1)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'BrukerAxs D2 PHASER diffractometer'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_full        40.00
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.769
_exptl_crystal_description       block
_refine_ls_R_factor_all          .047
_cod_data_source_file            c5ce01605c2.cif
_cod_data_source_block           SBSON
_cod_depositor_comments
'Adding full bibliography for 1540392--1540393.cif.'
_cod_original_cell_volume        395.88
_cod_original_sg_symbol_Hall     -P_2bc_2a
_cod_database_code               1540393
_computing_r-bragg               1.447
_computing_crystallite_size      202.7
_exptl_mol_weight                376.42
Structural changes of ZrO~2~-CeO~2~ solid solutions around the monoclinic-tetragonal phase boundary
Yashima, M.; Hirose, T.; Katano, S.; Suzuki, Y.; Kakihana, M.; Yoshimura, M.; Physical Review B 51 (1995) 8434–8437; doi:10.1103/PhysRevB.51.8018

data_1540416
_publ_section_title
;
 Structural changes of ZrO~2~-CeO~2~ solid solutions around the
 monoclinic-tetragonal phase boundary
;
_journal_issue                   13
_journal_name_full               'Physical Review B'
_journal_page_first              8434
_journal_page_last               8437
_journal_paper_doi               10.1103/PhysRevB.51.8018
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Ce0.15 O2 Zr0.85'
_chemical_name_systematic        'Zr0.85 Ce0.15 O2'
_space_group_IT_number           137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.63249(5)
_cell_length_b                   3.63249(5)
_cell_length_c                   5.22879(9)
_cell_volume                     68.9938(18)
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            ZrCeO2.cif
_cod_data_source_block           Zr0.85Ce0.15O2
_cod_original_cell_volume        68.991
_cod_original_sg_symbol_H-M      'P 42/n m c '
_cod_original_formula_sum        'Zr0.85 Ce0.15 O2'
_cod_database_code               1540416
Intermolecular OHN hydrogen bond with proton moving in 3-methylpyridinium 2,6-dichloro-4-nitrophenolate
Majerz, Irena; Gutmann, Matthias; RSC Adv.  (2015) –; doi:10.1039/C5RA06733B

data_7223125
_publ_section_title
;
 Intermolecular OHN hydrogen bond with proton moving in 3-methylpyridinium
 2,6-dichloro-4-nitrophenolate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06733B
_journal_year                    2015
_chemical_formula_sum            'C12 H10 Cl2 N2 O3'
_chemical_formula_weight         301.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7629(16)
_cell_length_b                   23.525(5)
_cell_length_c                   7.3900(18)
_cell_measurement_temperature    10
_cell_volume                     1255.8(5)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      10
_diffrn_measured_fraction_theta_full 0.9
_diffrn_measured_fraction_theta_max 0
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     -1
_diffrn_reflns_av_sigmaI/netI    0.097
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10207
_diffrn_reflns_theta_full        13.97
_diffrn_reflns_theta_max         79.78
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    1.5922
_exptl_crystal_F_000             616
_refine_ls_extinction_coef       33.8(7)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.05
_refine_ls_goodness_of_fit_ref   2.90
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     268
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.0211
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                9069
_reflns_number_total             10207
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ra06733b1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7223125
Intermolecular OHN hydrogen bond with proton moving in 3-methylpyridinium 2,6-dichloro-4-nitrophenolate
Majerz, Irena; Gutmann, Matthias; RSC Adv.  (2015) –; doi:10.1039/C5RA06733B

data_7223134
_publ_section_title
;
 Intermolecular OHN hydrogen bond with proton moving in 3-methylpyridinium
 2,6-dichloro-4-nitrophenolate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06733B
_journal_year                    2015
_chemical_formula_sum            'C12 H10 Cl2 N2 O3'
_chemical_formula_weight         301.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.889(2)
_cell_length_b                   23.720(8)
_cell_length_c                   7.487(3)
_cell_measurement_temperature    260
_cell_volume                     1297.0(8)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      260
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 0
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     -1
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4653
_diffrn_reflns_theta_full        12.98
_diffrn_reflns_theta_max         74.81
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    1.5416
_exptl_crystal_F_000             616
_refine_ls_extinction_coef       50.6(14)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.26
_refine_ls_goodness_of_fit_ref   3.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.0296
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                4120
_reflns_number_total             4651
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ra06733b1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7223134
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems
Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao; Knox, Kevin R.; Billinge, Simon J. L.; Acta Crystallographica Section A 71 (2015) 562–568; doi:10.1107/S2053273315014473

data_2311042
_publ_section_title
;
 Complex modeling: a strategy and software program for combining multiple
 information sources to solve ill posed structure and nanostructure
 inverse problems
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              562
_journal_page_last               568
_journal_paper_doi               10.1107/S2053273315014473
_journal_volume                  71
_journal_year                    2015
_chemical_formula_structural     'Na Cl'
_chemical_formula_sum            'Cl Na'
_chemical_name_systematic        'Sodium chloride'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.62
_cell_length_b                   5.62
_cell_length_c                   5.62
_cell_volume                     177.504
_refine_ls_R_factor_all          0.022
_cod_data_source_file            nacl_cod1000041.cif
_cod_data_source_block           1000041
_cod_original_cell_volume        177.5
_cod_database_code               2311042
Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, (19)F and (139)La solid state NMR and DFT calculations of the NMR parameters.
Dabachi, Jamal; Body, Monique; Dittmer, Jens; Fayon, Franck; Legein, Christophe; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20675–20684; doi:10.1039/c5dt04028k

data_7037053
_publ_section_title
;
 Structural refinement of the RT LaOF phases by coupling powder X-Ray
 diffraction, (19)F and (139)La solid state NMR and DFT calculations of
 the NMR parameters.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20675
_journal_page_last               20684
_journal_paper_doi               10.1039/c5dt04028k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_structural     t-LaOF
_chemical_formula_sum            'F La O'
_chemical_formula_weight         173.903
_chemical_name_systematic
;
Lanthanum Oxide Fluoride - Alpha
;
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_audit_creation_date             2013-05-29
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2013-05-29
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   4.0847(1)
_cell_length_b                   4.0847(1)
_cell_length_c                   5.8295(2)
_cell_volume                     97.264(5)
_cod_data_source_file            c5dt04028k5.cif
_cod_data_source_block           ???
_cod_depositor_comments
'Adding full bibliography for 7037053--7037054.cif.'
_cod_original_cell_volume        97.3(0)
_cod_original_sg_symbol_Hall     P_4ab_2ab_-1ab
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'La F O'
_cod_database_code               7037053
Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, (19)F and (139)La solid state NMR and DFT calculations of the NMR parameters.
Dabachi, Jamal; Body, Monique; Dittmer, Jens; Fayon, Franck; Legein, Christophe; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20675–20684; doi:10.1039/c5dt04028k

data_7037054
_publ_section_title
;
 Structural refinement of the RT LaOF phases by coupling powder X-Ray
 diffraction, (19)F and (139)La solid state NMR and DFT calculations of
 the NMR parameters.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20675
_journal_page_last               20684
_journal_paper_doi               10.1039/c5dt04028k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_structural     'La O F'
_chemical_formula_sum            'F3 La3 O3'
_chemical_formula_weight         521.710
_chemical_name_systematic
;
Lanthanum Oxide Fluoride
;
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_date             2013-05-06
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2013-05-06
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   4.05300
_cell_length_b                   4.05300
_cell_length_c                   20.2200
_cell_volume                     287.650
_cod_data_source_file            c5dt04028k2.cif
_cod_data_source_block           ????
_cod_depositor_comments
'Adding full bibliography for 7037053--7037054.cif.'
_cod_original_cell_volume        287.7
_cod_original_sg_symbol_Hall     -R_3_2"
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'La3 F3 O3'
_cod_database_code               7037054
Spinel materials for Li-ion batteries: new insights obtained by <i>operando</i> neutron and synchrotron X-ray diffraction
Bianchini, Matteo; Fauth, François; Suard, Emmanuelle; Leriche, Jean-Bernard; Masquelier, Christian; Croguennec, Laurence; Acta Crystallographica Section B 71 (2015) –; doi:10.1107/S2052520615017199

data_2107266
_publ_section_title
;
 Spinel materials for Li-ion batteries: new insights obtained by
 <i>operando</i> neutron and synchrotron X-ray diffraction
;
_journal_coeditor_code           KC5017
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615017199
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Li0.5 Mn2 O4'
_chemical_formula_moiety         'Li0.5 Mn2 O4'
_chemical_formula_sum            'Li0.5 Mn2 O4'
_chemical_formula_weight         177.344
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   8.152889(13)
_cell_length_b                   8.152889(13)
_cell_length_c                   8.152889(13)
_cell_measurement_temperature    293
_cell_volume                     541.9193(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Alba MSPD Beam Line'
_diffrn_radiation_wavelength     0.95340
_diffrn_source                   Synchrotron
_pd_meas_2theta_range_inc        0.006003
_pd_meas_2theta_range_max        50.09600
_pd_meas_2theta_range_min        1.11800
_pd_meas_number_of_points        8164
_pd_proc_2theta_range_inc        0.006003
_pd_proc_2theta_range_max        50.1098
_pd_proc_2theta_range_min        1.1318
_pd_proc_ls_prof_R_factor        4.6975
_pd_proc_ls_prof_wR_expected     1.1707
_pd_proc_ls_prof_wR_factor       8.0073
_pd_proc_wavelength              0.953400
_refine_ls_goodness_of_fit_all   6.84
_refine_ls_number_parameters     16
_refine_ls_number_reflns         95
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.0573
_cod_data_source_file            kc5017sup1.cif
_cod_data_source_block           I
_cod_database_code               2107266
_pd_proc_ls_prof_cr_factor       20.0419
_pd_proc_ls_prof_cwr_factor      18.9331
_pd_proc_ls_prof_cwr_expected    2.7682
_pd_proc_ls_prof_chi2            46.7795
_pd_proc_ls_prof_echi2           59.7105
_cod_database_fobs_code 2107266
Structure, crystallographic Sites and Tunable Luminescence Properties of Eu2+ and Ce3+/Li±activated Ca1.65Sr0.35SiO4 Phosphor
Zhiguo Xia; Shihai Miao; Mingyue Chen; Maxim S. Molokeev; Quanlin Liu; Inorganic Chemistry 54 (2015) 7684–7691; doi:10.1021/acs.inorgchem.5b00455

data_4344466
_publ_section_title
;
 Structure, crystallographic Sites and Tunable Luminescence Properties of
 Eu2+ and Ce3+/Li+-activated Ca1.65Sr0.35SiO4 Phosphor
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7684
_journal_page_last               7691
_journal_paper_doi               10.1021/acs.inorgchem.5b00455
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ca19.81 Eu1.2 O48 Si12 Sr3'
_chemical_formula_weight         2344.21
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.4644(20)
_cell_length_b                   9.31815(87)
_cell_length_c                   5.54812(50)
_cell_measurement_temperature    300
_cell_volume                     1057.97(17)
_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    43.060
_exptl_crystal_density_diffrn    3.679142
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 8 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        12.379
_pd_proc_ls_prof_wR_expected     12.980
_pd_proc_ls_prof_wR_factor       16.309
_pd_proc_number_of_points        5500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.256
_refine_ls_R_I_factor            4.75
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Ca1p65Sr0p25SiO4-0p1Eu.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
P 2c -2n
;
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum
;
Ca19.81 Eu1.20 O48 Si12 Sr3
;
_cod_database_code               4344466
_cod_database_fobs_code          4344466
Structure, crystallographic Sites and Tunable Luminescence Properties of Eu2+ and Ce3+/Li±activated Ca1.65Sr0.35SiO4 Phosphor
Zhiguo Xia; Shihai Miao; Mingyue Chen; Maxim S. Molokeev; Quanlin Liu; Inorganic Chemistry 54 (2015) 7684–7691; doi:10.1021/acs.inorgchem.5b00455

data_4344467
_publ_section_title
;
 Structure, crystallographic Sites and Tunable Luminescence Properties of
 Eu2+ and Ce3+/Li+-activated Ca1.65Sr0.35SiO4 Phosphor
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7684
_journal_page_last               7691
_journal_paper_doi               10.1021/acs.inorgchem.5b00455
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ca17.4 Ce1.2 Li1.2 O48 Si12 Sr4.2'
_chemical_formula_weight         2346.95
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.5411(23)
_cell_length_b                   9.34901(88)
_cell_length_c                   5.55337(54)
_cell_measurement_temperature    300
_cell_volume                     1066.46(19)
_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    39.289
_exptl_crystal_density_diffrn    3.654116
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        12.375
_pd_proc_ls_prof_wR_expected     11.769
_pd_proc_ls_prof_wR_factor       16.978
_pd_proc_number_of_points        5500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.443
_refine_ls_R_I_factor            5.80
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Ca1p45Sr0p35SiO4-0p1Ce0p1Li.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
P 2c -2n
;
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum
;
Ca17.40 Ce1.20 Li1.20 O48 Si12 Sr4.20
;
_cod_database_code               4344467
_cod_database_fobs_code          4344467