#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002725.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_9002725
_chemical_name 'Leightonite'
loop_
_publ_author_name
'Menchetti S'
'Bindi L'
'Bonazzi P'
'Olmi F'
_journal_name_full "American Mineralogist"
_journal_volume 87
_journal_year 2002
_journal_page_first 721
_journal_page_last 725
_publ_section_title
;
 Disordered distribution of Cu in the crystal structure of leightonite,
 K2Ca2Cu(SO4)4.2H2O
;
_chemical_formula_sum 'K O9 Ca Cu.68 S2 H4'
_cell_length_a 11.654
_cell_length_b 7.497
_cell_length_c 10.097
_cell_angle_alpha 90
_cell_angle_beta 125.21
_cell_angle_gamma 90
_cell_volume 720.776
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
K   0.58890   0.62230   0.42640   0.50000   0.01820
Wat   0.58890   0.62230   0.42640   0.50000   0.01820
Ca   0.50000   0.12610   0.25000   1.00000   0.01120
Cu1   0.25000   0.75000   0.00000   0.37000   0.01140
Cu2   0.00000   0.00000   0.00000   0.31000   0.01350
S   0.69350   0.12280   0.63740   1.00000   0.00960
O1   0.85440   0.59140   0.75790   1.00000   0.01670
O2   0.65990  -0.03170   0.52900   1.00000   0.01770
O3   0.65460   0.65580   0.76240   1.00000   0.01610
O4   0.61630   0.27600   0.52890   1.00000   0.01850