#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007012.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_1007012
_chemical_name_systematic
;
Barium hydrogen bis(chromato)phosphate trihydrate
;
_chemical_formula_structural       'BA H CR2 P O10 (H2 O)3'
_chemical_formula_sum            'Ba Cr2 H7 O13 P'
_[local]_cod_chemical_formula_sum_orig 'H7 Ba Cr2 O13 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                     10.189(5)
_cell_length_b                     8.207(5)
_cell_length_c                     7.749(5)
_cell_angle_alpha                  108.80(3)
_cell_angle_beta                   107.14(3)
_cell_angle_gamma                  89.04(3)
_cell_volume                       584.0
_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 0.16728(6) 0.23536(8) 0.16567(8) 1.  0 d
  Cr1   Cr6+   2 i 0.5919(2) 0.4023(2) 0.3027(2) 1.  0 d
  Cr2   Cr6+   2 i -0.0039(2) 0.7149(2) 0.3840(2) 1.  0 d
  P1    P5+    2 i 0.7998(2) 0.1427(3) 0.2021(3) 1.  0 d
  O1    O2-    2 i 0.9070(6) 0.1236(8) 0.1034(8) 1.  0 d
  O2    O2-    2 i 0.7021(7) 0.9718(8) 0.1073(9) 1.  0 d
  O3    O2-    2 i 0.7122(6) 0.2933(9) 0.1745(9) 1.  0 d
  O4    O2-    2 i 0.8513(6) 0.1704(8) 0.4180(8) 1.  0 d
  O5    O2-    2 i 0.3243(7) 0.517(1) 0.475(1) 1.  0 d
  O6    O2-    2 i 0.5312(9) 0.550(1) 0.213(1) 1.  1 d
  O7    O2-    2 i 0.4707(7) 0.2639(9) 0.271(1) 1.  0 d
  O8    O2-    2 i 0.8648(7) 0.751(1) 0.461(1) 1.  0 d
  O9    O2-    2 i 0.9858(7) 0.7933(9) 0.217(1) 1.  0 d
  O10   O2-    2 i 0.0133(7) 0.5109(9) 0.311(1) 1.  0 d
  O11   O2-    2 i 0.2855(8) 0.9648(9) 0.305(1) 1.  2 d
  O12   O2-    2 i 0.2378(9) 0.512(1) 0.064(1) 1.  2 d
  O13   O2-    2 i 0.5586(7) 0.8985(9) 0.294(1) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 7.  0 dum
_refine_ls_R_factor_all            0.059