#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011014.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_1011014
_chemical_name_systematic          'Copper chloride dihydrate'
_chemical_name_mineral             'Eriochalcite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Cu Cl2 (H2 O)2'
_chemical_formula_sum              'H4 Cl2 Cu O2'
_publ_section_title
;
The Crystal Structure of Cupric Chloride Dihydrate Cu Cl2 (H2 O)2
;
_publ_author_name                  'Harker, D'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    93
_journal_year                      1936
_journal_page_first                136
_journal_page_last                 145
_cell_length_a                     7.38
_cell_length_b                     8.04
_cell_length_c                     3.72
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       220.7
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.45
_symmetry_space_group_name_H-M     'P b m n'
_symmetry_Int_Tables_number        53
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  'x,-y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  O2-   -2.000
  Cl1-  -1.000
  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
  O1    O2-    4 e 0. 0.25(2) 0. 1.  2 d
  Cl1   Cl1-   4 h 0.250(5) 0. 0.37(1) 1.  0 d
  H1    H1+    4 e -1. -1. -1. 2.  0 dum