#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011065.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_1011065
_chemical_name_systematic          'Potassium tetrachlorocuprate dihydrate'
_chemical_name_mineral             'Mitscherlichite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'K2 (Cu Cl4) (H2 O)2'
_chemical_formula_sum              'H4 Cl4 Cu K2 O2'
_publ_section_title
;
The Crystal Structure of ammonium, potassium and rubidium cupric
chloride dihydrates
;
loop_
_publ_author_name
  'Hendricks, S B'
  'Dickinson, R G'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    49
_journal_year                      1927
_journal_page_first                2149
_journal_page_last                 2162
_cell_length_a                     7.45
_cell_length_b                     7.45
_cell_length_c                     7.88
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       437.4
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.41
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  K1+    1.000
  Cl1-  -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
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  K1    K1+    4 d 0. 0.5 0.25 1.  0 d
  Cl1   Cl1-   4 f 0.213 0.213 0. 1.  0 d
  Cl2   Cl1-   4 g 0.217 -0.217 0. 1.  0 d
  O1    O2-    4 e 0. 0. 0.32 1.  4 d
  H1    H1+   16 k -1. -1. -1. 0.5  0 dum