#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic
;
Barium hydrogen bis(chromato)phosphate hydrate
;
_chemical_formula_structural       'BA H CR2 P O10 (H2 O)'
_chemical_formula_sum            'Ba Cr2 H3 O11 P'
_[local]_cod_chemical_formula_sum_orig 'H3 Ba Cr2 O11 P'
_publ_section_title
;
Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures
cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ .
H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                1431
_journal_page_last                 1435
_cell_length_a                     9.333(5)
_cell_length_b                     7.779(5)
_cell_length_c                     7.526(5)
_cell_angle_alpha                  106.28(3)
_cell_angle_beta                   105.37(3)
_cell_angle_gamma                  94.14(3)
_cell_volume                       499.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cr6+   6.000
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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
_refine_ls_R_factor_all            0.041
_cod_database_code 1007011
_journal_paper_doi 10.1107/S0567740877006232