#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008032.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_1008032
_chemical_name_systematic          'Diammonium hydrogentris(chromato)arsenate'
_chemical_formula_structural       '(N H4)2 H Cr3 As O13'
_chemical_formula_sum              'H9 As Cr3 N2 O13'
_publ_section_title
;
Structure du tris(chromato)arsenate de diammonium-hydrogene,  (N
H~4~)~2~ H Cr~3~ As O~13~:  mise en evidence d'un nouvel anion  (Cr~3~
As O~13~)^3-^
;
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                3350
_journal_page_last                 3351
_cell_length_a                     14.02
_cell_length_b                     9.49(1)
_cell_length_c                     9.57(1)
_cell_angle_alpha                  90
_cell_angle_beta                   93.12(1)
_cell_angle_gamma                  90
_cell_volume                       1271.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  As5+   5.000
  Cr6+   6.000
  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
  N1    N3-    4 e 0.3601(3) 0.1680(4) 0.4867(4) 1.  0 d
  N2    N3-    4 e 0.0386(3) 0.3066(4) 0.3096(4) 1.  0 d
  As1   As5+   4 e 0.31450(3) 0.78414(5) 0.04409(5) 1.  0 d
  Cr1   Cr6+   4 e 0.14424(5) 0.57111(8) 0.04849(8) 1.  0 d
  Cr2   Cr6+   4 e 0.48282(5) 0.56350(7) 0.71163(7) 1.  0 d
  Cr3   Cr6+   4 e 0.19377(5) 0.06337(7) 0.10580(8) 1.  0 d
  O1    O2-    4 e 0.3112(2) 0.6655(4) 0.3734(3) 1.  0 d
  O2    O2-    4 e 0.2742(2) 0.6173(3) 0.0459(4) 1.  0 d
  O3    O2-    4 e 0.4279(2) 0.7858(4) 0.1123(3) 1.  0 d
  O4    O2-    4 e 0.2452(2) 0.8860(4) 0.1397(4) 1.  0 d
  O5    O2-    4 e 0.1360(3) 0.4110(5) -0.0059(6) 1.  0 d
  O6    O2-    4 e 0.0827(3) 0.8196(5) 0.4538(5) 1.  0 d
  O7    O2-    4 e 0.1099(3) 0.5787(4) 0.2046(4) 1.  0 d
  O8    O2-    4 e 0.4026(2) 0.4220(4) 0.2963(4) 1.  0 d
  O9    O2-    4 e 0.4538(3) 0.9257(4) 0.3710(4) 1.  0 d
  O10   O2-    4 e 0.4451(3) 0.0808(4) 0.1428(5) 1.  0 d
  O11   O2-    4 e 0.0800(2) 0.0568(4) 0.1156(5) 1.  0 d
  O12   O2-    4 e 0.2206(3) 0.3917(4) 0.4501(4) 1.  0 d
  O13   O2-    4 e 0.2406(3) 0.1735(4) 0.2163(4) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 9.  0 dum
_refine_ls_R_factor_all            0.042