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#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007011
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Existence d'un nouvel anion condense: Cr₂ P O₁₀ . Structures
cristallines de deux phosphochromates de baryum: Ba H Cr₂ P O₁₀ .
H₂ O et Ba H Cr₂ P O₁₀ . 3 H₂ O
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1431
_journal_page_last               1435
_journal_paper_doi               10.1107/S0567740877006232
_journal_volume                  33
_journal_year                    1977
_chemical_formula_structural     'BA H CR2 P O10 (H2 O)'
_chemical_formula_sum            'Ba Cr2 H3 O11 P'
_chemical_name_systematic
;
Barium hydrogen bis(chromato)phosphate hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.28(3)
_cell_angle_beta                 105.37(3)
_cell_angle_gamma                94.14(3)
_cell_formula_units_Z            2
_cell_length_a                   9.333(5)
_cell_length_b                   7.779(5)
_cell_length_c                   7.526(5)
_cell_volume                     499.4
_refine_ls_R_factor_all          0.041
_cod_original_formula_sum        'H3 Ba Cr2 O11 P'
_cod_database_code               1007011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.11799(7) 0.45756(8) 0.26568(9) 1. 0 d
Cr1 Cr6+ 2 i 0.7503(2) 0.7264(2) 0.2443(2) 1. 0 d
Cr2 Cr6+ 2 i 0.2536(2) 0.9304(2) 0.1187(2) 1. 0 d
P1 P5+ 2 i 0.7823(3) 0.1499(3) 0.3165(3) 1. 0 d
O1 O2- 2 i 0.5879(8) 0.7032(10) 0.0974(10) 1. 0 d
O2 O2- 2 i 0.8613(8) 0.6208(9) 0.1316(10) 1. 0 d
O3 O2- 2 i 0.7362(8) 0.6521(10) 0.4181(10) 1. 0 d
O4 O2- 2 i 0.8264(9) 0.9696(9) 0.3456(10) 1. 0 d
O5 O2- 2 i 0.6731(8) 0.217(1) 0.4409(10) 1. 1 d
O6 O2- 2 i 0.9135(7) 0.2970(9) 0.3904(10) 1. 0 d
O7 O2- 2 i 0.6894(8) 0.1135(9) 0.1023(9) 1. 0 d
O8 O2- 2 i 0.1462(8) 0.7499(9) 0.1032(10) 1. 0 d
O9 O2- 2 i 0.1629(9) 0.1009(10) 0.1312(10) 1. 0 d
O10 O2- 2 i 0.4036(9) 0.9781(10) 0.2983(10) 1. 0 d
O11 O2- 2 i 0.4155(8) 0.4657(10) 0.2877(10) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cr6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
