LMucko/crystallography-open-database huggingface dataset:
Powder neutron diffraction studies of the low-temperature phase transitions in stoichiometric Ba V S~3~
Ghedira, M; Anne, M; Chenavas, J; Marezio, M; Sayetat, F; Journal of Physics C 19 (1986) 6489–6503; doi:10.1088/0022-3719/19/33/003

data_1008377
_publ_section_title
;
Powder neutron diffraction studies of the low-temperature phase
transitions in stoichiometric Ba V S~3~
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              6489
_journal_page_last               6503
_journal_paper_doi               10.1088/0022-3719/19/33/003
_journal_volume                  19
_journal_year                    1986
_chemical_formula_structural     'Ba V S3'
_chemical_formula_sum            'Ba S3 V'
_chemical_name_systematic        'Barium vanadium(IV) sulfide'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.7192(1)
_cell_length_b                   6.7192(1)
_cell_length_c                   5.6188(1)
_cell_volume                     219.7
_refine_ls_R_factor_all          0.031
_cod_database_code               1008377
Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The oxide Y Ba~2~ Cu~3-x~ Pd~x~ O~y~ (x=0.5) with Pd^2+^ in square planar coordination.
Ferey, G; Le Bail, A; Laligant, Y; Hervieu, M; Raveau, B; Sulpice, A; Tournier, R; Physica C (Amsterdam) (152,1988-) 153 (1988) 489–490; doi:

data_1008378
_publ_section_title
;
Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The
oxide Y Ba~2~ Cu~3-x~ Pd~x~ O~y~ (x=0.5) with Pd^2+^ in square planar
coordination.
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              489
_journal_page_last               490
_journal_volume                  153
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Pd.5 Cu2.5 O7'
_chemical_formula_sum            'Ba2 Cu2.5 O7 Pd0.5 Y'
_chemical_name_systematic
;
Yttrium barium palladium copper oxide (1/2/.5/2.5/7)
;
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.841(1)
_cell_length_b                   3.883(1)
_cell_length_c                   11.671(3)
_cell_volume                     174.1
_refine_ls_R_factor_all          0.0577
_cod_duplicate_entry             1000066
_cod_original_formula_sum        'Ba2 Cu2.5 O7 Pd.5 Y'
_cod_database_code               1008378
Non-stoichiometric compounds with a defect CaFe~2~O~4~ structure: The mixed ferrites Ca~1-x/2~Fe~2-x~Sn~x~O~4~ and Ca~1-(x+y)/2~Li~y~Fe~2-x~Sn~x~O~4~
Archaimbault, F.; Odier, P.; Choisnet, J.; Solid State Ionics 28 (1988) 1357–1363; doi:10.1016/0167-2738(88)90387-6

data_1008379
_publ_section_title
;
 Non-stoichiometric compounds with a defect CaFe~2~O~4~ structure:
 The mixed ferrites Ca~1-x/2~Fe~2-x~Sn~x~O~4~ and
 Ca~1-(x+y)/2~Li~y~Fe~2-x~Sn~x~O~4~
;
_journal_coden_ASTM              SSIOD3
_journal_name_full               'Solid State Ionics'
_journal_page_first              1357
_journal_page_last               1363
_journal_paper_doi               10.1016/0167-2738(88)90387-6
_journal_volume                  28
_journal_year                    1988
_chemical_formula_structural     'Ca0.75 Fe1.5 Sn0.5 O4'
_chemical_formula_sum            'Ca0.75 Fe1.5 O4 Sn0.5'
_chemical_name_systematic
;
Calcium iron(III) tin(IV) oxide (.75/1.5/.5/4)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.265
_cell_length_b                   10.945
_cell_length_c                   3.01
_cell_volume                     305.2
_refine_ls_R_factor_all          0.079
_cod_duplicate_entry             1001382
_cod_original_formula_sum        'Ca.75 Fe1.5 O4 Sn.5'
_cod_database_code               1008379
New heteronuclear trimers in fluorides with Usovite-type structure
Qiang, X; Darriet, J; Tressaud, A; Soubeyroux, J L; Hagenmuller, P; Materials Research Bulletin 23 (1988) 637–645; doi:10.1016/0025-5408(88)90027-X

data_1008380
_publ_section_title
;
New heteronuclear trimers in fluorides with Usovite-type structure
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              637
_journal_page_last               645
_journal_paper_doi               10.1016/0025-5408(88)90027-X
_journal_volume                  23
_journal_year                    1988
_chemical_formula_structural     'Ba2 Ca Cu Cr2 F14'
_chemical_formula_sum            'Ba2 Ca Cr2 Cu F14'
_chemical_name_systematic        'Dibarium calcium copper dichromium fluoride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.724(9)
_cell_length_b                   5.314(1)
_cell_length_c                   14.702(8)
_cell_volume                     1071.9
_refine_ls_R_factor_all          0.055
_cod_database_code               1008380
New heteronuclear trimers in fluorides with Usovite-type structure
Qiang, X; Darriet, J; Tressaud, A; Soubeyroux, J L; Hagenmuller, P; Materials Research Bulletin 23 (1988) 637–645; doi:10.1016/0025-5408(88)90027-X

data_1008381
_publ_section_title
;
New heteronuclear trimers in fluorides with Usovite-type structure
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              637
_journal_page_last               645
_journal_paper_doi               10.1016/0025-5408(88)90027-X
_journal_volume                  23
_journal_year                    1988
_chemical_formula_structural     'Ba2 Ca Cu Fe2 F14'
_chemical_formula_sum            'Ba2 Ca Cu F14 Fe2'
_chemical_name_systematic
;
Dibarium calcium copper diiron(III) fluoride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.748(1)
_cell_length_b                   5.366(1)
_cell_length_c                   14.811(1)
_cell_volume                     1092.3
_refine_ls_R_factor_all          0.046
_cod_database_code               1008381
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008382
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8091(1)
_cell_length_b                   3.8788(1)
_cell_length_c                   11.6369(3)
_cell_volume                     171.9
_refine_ls_R_factor_all          0.0207
_cod_database_code               1008382
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008383
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8093(1)
_cell_length_b                   3.8787(1)
_cell_length_c                   11.6376(3)
_cell_volume                     171.9
_refine_ls_R_factor_all          0.0233
_cod_database_code               1008383
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008384
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8097(1)
_cell_length_b                   3.8788(1)
_cell_length_c                   11.6397(3)
_cell_volume                     172.0
_refine_ls_R_factor_all          0.0246
_cod_database_code               1008384
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008385
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8097(1)
_cell_length_b                   3.8788(1)
_cell_length_c                   11.6409(3)
_cell_volume                     172.0
_refine_ls_R_factor_all          0.0231
_cod_database_code               1008385
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008386
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8099(1)
_cell_length_b                   3.8789(1)
_cell_length_c                   11.6425(3)
_cell_volume                     172.1
_refine_ls_R_factor_all          0.0222
_cod_database_code               1008386
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008387
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8102(1)
_cell_length_b                   3.8791(1)
_cell_length_c                   11.6445(3)
_cell_volume                     172.1
_refine_ls_R_factor_all          0.0248
_cod_database_code               1008387
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008388
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8109(1)
_cell_length_b                   3.8793(1)
_cell_length_c                   11.6477(3)
_cell_volume                     172.2
_refine_ls_R_factor_all          0.0262
_cod_database_code               1008388
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008389
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8115(1)
_cell_length_b                   3.8795(1)
_cell_length_c                   11.6512(3)
_cell_volume                     172.3
_refine_ls_R_factor_all          0.0239
_cod_database_code               1008389
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008390
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8121(1)
_cell_length_b                   3.8798(1)
_cell_length_c                   11.6542(3)
_cell_volume                     172.4
_refine_ls_R_factor_all          0.0276
_cod_database_code               1008390
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~ Cu~3~ O~7~ by high resolution neutron powder diffraction
Francois, M; Junod, A; Yvon, K; Hewat, A W; Capponi, J J; Strobel, P; Marezio, M; Fischer, P; Solid State Communications 66 (1988) 1117–1125; doi:10.1016/0038-1098(88)90335-3

data_1008391
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              1117
_journal_page_last               1125
_journal_paper_doi               10.1016/0038-1098(88)90335-3
_journal_volume                  66
_journal_year                    1988
_chemical_formula_structural     'Y Ba2 Cu3 O6.91'
_chemical_formula_sum            'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic        'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8128(1)
_cell_length_b                   3.8802(1)
_cell_length_c                   11.6580(3)
_cell_volume                     172.5
_refine_ls_R_factor_all          0.0279
_cod_database_code               1008391