#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008240.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_1008240
_chemical_name_systematic          'Mercury dipotassium dichloride dichromate'
_chemical_formula_structural       'Hg Cl2 K2 Cr2 O7'
_chemical_formula_sum              'Cl2 Cr2 Hg K2 O7'
_publ_section_title
;
Structures of Mercury Dichloride - Dipotassium Dichromate (1/1), Hg
Cl~2~ K~2~ Cr~2~ O~7~, and Mercury Dichloride - Diammonium Dichromate
(1/1), Hg Cl~2~ ((N H~4~)~2~ Cr~2~ O~7~)
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'El-Horr, N'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    40
_journal_year                      1984
_journal_page_first                725
_journal_page_last                 728
_cell_length_a                     12.372(8)
_cell_length_b                     10.438(8)
_cell_length_c                     8.191(5)
_cell_angle_alpha                  90
_cell_angle_beta                   92.32(5)
_cell_angle_gamma                  90
_cell_volume                       1056.9
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.56
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Cr6+   6.000
  K1+    1.000
  Cl1-  -1.000
  O2-   -2.000
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
  Hg1   Hg2+   2 a 0. 0. 0. 1.  0 d
  Hg2   Hg2+   2 b 0. 0. 0.5 1.  0 d
  Cr1   Cr6+   4 e 0.3864(2) 0.1671(2) 0.0437(2) 1.  0 d
  Cr2   Cr6+   4 e 0.3897(2) 0.1636(2) 0.4537(2) 1.  0 d
  K1    K1+    4 e 0.1586(2) 0.3249(3) 0.7485(4) 1.  0 d
  K2    K1+    4 e 0.1301(2) 0.3489(3) 0.2515(4) 1.  0 d
  Cl1   Cl1-   4 e 0.1381(3) 0.0219(4) 0.2034(4) 1.  0 d
  Cl2   Cl1-   4 e 0.1377(3) 0.0187(4) 0.7034(4) 1.  0 d
  O1    O2-    4 e 0.4041(7) 0.116(1) 0.249(1) 1.  0 d
  O2    O2-    4 e -0.0046(10) 0.255(1) 0.494(2) 1.  0 d
  O3    O2-    4 e 0.2832(9) 0.261(1) 0.021(1) 1.  0 d
  O4    O2-    4 e 0.3720(12) 0.036(1) 0.936(2) 1.  0 d
  O5    O2-    4 e 0.4958(12) 0.248(1) 0.507(2) 1.  0 d
  O6    O2-    4 e 0.3891(10) 0.035(1) 0.559(1) 1.  0 d
  O7    O2-    4 e 0.2809(9) 0.243(1) 0.474(1) 1.  0 d
_refine_ls_R_factor_all            0.042
_cod_database_code 1008240