#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007226.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_1007226
_chemical_name_systematic          'Cadmium dipotassium dichromate dihydrate'
_chemical_formula_structural       'Cd K2 (Cr2 O7)2 (H2 O)2'
_chemical_formula_sum            'Cd Cr4 H4 K2 O16'
_[local]_cod_chemical_formula_sum_orig 'H4 Cd Cr4 K2 O16'
_publ_section_title
;
Structure du dichromate de cadmium-potassium dihydrate. Cd K2 (Cr2 O7)2
(H2 O)
;
loop_
_publ_author_name
  'Durif, A'
  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    35
_journal_year                      1979
_journal_page_first                1456
_journal_page_last                 1457
_cell_length_a                     7.999(3)
_cell_length_b                     7.956(3)
_cell_length_c                     6.733(3)
_cell_angle_alpha                  115.18(5)
_cell_angle_beta                   80.55(5)
_cell_angle_gamma                  96.11(5)
_cell_volume                       382.2
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.86
_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
  Cd2+   2.000
  Cr6+   6.000
  K1+    1.000
  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
  Cd1   Cd2+   1 h 0.5 0.5 0.5 1.  0 d
  Cr1   Cr6+   2 i 0.33017(7) -0.01029(7) 0.27615(9) 1.  0 d
  Cr2   Cr6+   2 i 0.14480(7) 0.70709(8) 0.45096(9) 1.  0 d
  K1    K1+    2 i 0.8186(1) 0.7740(1) 0.0606(1) 1.  0 d
  O1    O2-    2 i 0.2303(3) 0.9364(4) 0.5009(4) 1.  0 d
  O2    O2-    2 i 0.4059(6) 0.2001(5) 0.3743(6) 1.  0 d
  O3    O2-    2 i 0.4765(4) 0.8417(4) 0.1395(5) 1.  0 d
  O4    O2-    2 i 0.1904(5) 0.9598(6) 0.1164(6) 1.  0 d
  O5    O2-    2 i 0.2958(3) 0.5570(4) 0.3373(5) 1.  0 d
  O6    O2-    2 i 0.0082(4) 0.6524(5) 0.2815(7) 1.  0 d
  O7    O2-    2 i 0.9367(5) 0.2885(5) 0.3132(6) 1.  0 d
  O8    O2-    2 i 0.6787(4) 0.4605(5) 0.1843(5) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.038