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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001560.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_1001560
_chemical_name_systematic          'Dicaesium tecto-hydroxotrichromatoarsenate'
_chemical_formula_structural       'Cs2 (As Cr3 O12 (O H))'
_chemical_formula_sum              'H As Cr3 Cs2 O13'
_publ_section_title
;
Structures comparees de (NH~4~)~2~AsCr~3~O~12~(OH) et
Cs~2~AsCr~3~O~12~(OH): tendance a la formation d'une charpente
tridimensionelle par association d'heteropolyanions
;
_publ_author_name                  'Goreaud, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    102
_journal_year                      1993
_journal_page_first                236
_journal_page_last                 241
_cell_length_a                     10.544(1)
_cell_length_b                     8.098(2)
_cell_length_c                     15.362(1)
_cell_angle_alpha                  90
_cell_angle_beta                   94.006(8)
_cell_angle_gamma                  90
_cell_volume                       1308.5
_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
  Cs1+   1.000
  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
  Cs1   Cs1+   4 e 0.3326(2) 0.1360(3) 0.0943(1) 1.  0 d
  Cs2   Cs1+   4 e 0.0417(2) 0.1282(4) 0.3717(1) 1.  0 d
  As1   As5+   4 e 0.7253(3) 0.2466(5) 0.2235(2) 1.  0 d
  Cr1   Cr6+   4 e 0.6542(5) 0.1335(9) 0.4223(3) 1.  0 d
  Cr2   Cr6+   4 e 0.9634(5) 0.1355(9) 0.1116(3) 1.  0 d
  Cr3   Cr6+   4 e 0.3359(5) 0.3738(9) 0.3114(3) 1.  0 d
  O1    O2-    4 e 0.676(2) 0.441(3) 0.191(2) 1.  1 d
  O2    O2-    4 e 0.736(2) 0.234(3) 0.332(1) 1.  0 d
  O3    O2-    4 e 0.875(2) 0.238(4) 0.200(1) 1.  0 d
  O4    O2-    4 e 0.632(2) 0.101(3) 0.170(1) 1.  0 d
  O5    O2-    4 e 0.591(2) 0.279(4) 0.478(2) 1.  0 d
  O6    O2-    4 e 0.551(2) -0.001(3) 0.384(2) 1.  0 d
  O7    O2-    4 e 0.766(3) 0.045(4) 0.480(2) 1.  0 d
  O8    O2-    4 e 0.044(2) 0.278(3) 0.065(2) 1.  0 d
  O9    O2-    4 e 0.062(2) 0.010(4) 0.161(2) 1.  0 d
  O10   O2-    4 e 0.867(3) 0.045(4) 0.045(2) 1.  0 d
  O11   O2-    4 e 0.461(2) 0.294(3) 0.273(2) 1.  0 d
  O12   O2-    4 e 0.213(2) 0.351(3) 0.245(2) 1.  0 d
  O13   O2-    4 e 0.313(2) 0.290(3) 0.403(2) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 1.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cs1   0.033(1) -0.001(1) 0.0068(8) 0.0193(9) -0.003(1) 0.0264(9)
  Cs2   0.034(1) -0.001(1) 0.0057(8) 0.0219(9) 0.002(1) 0.0242(9)
  As1   0.018(1) 0.001(2) 0.007(1) 0.010(1) 0.002(2) 0.017(1)
  Cr1   0.026(2) 0.001(3) 0.009(2) 0.019(2) 0.001(3) 0.018(2)
  Cr2   0.023(2) 0.001(3) 0.012(2) 0.019(3) -0.001(3) 0.026(3)
  Cr3   0.026(2) 0.003(3) 0.006(2) 0.013(2) 0.001(3) 0.021(2)
_refine_ls_R_factor_all            0.054