#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$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
loop_
_publ_author_name
'Menchetti S'
'Bindi L'
'Bonazzi P'
'Olmi F'
_publ_section_title
;
 Disordered distribution of Cu in the crystal structure of leightonite,
 K2Ca2Cu(SO4)4.2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              721
_journal_page_last               725
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Ca Cu0.68 H4 K O9 S2'
_[local]_cod_chemical_formula_sum_orig 'K O9 Ca Cu.68 S2 H4'
_chemical_name_mineral           Leightonite
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.21
_cell_angle_gamma                90
_cell_length_a                   11.654
_cell_length_b                   7.497
_cell_length_c                   10.097
_cell_volume                     720.776
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_U_iso_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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.01860 0.01550 0.02100 -0.00010 0.01170 -0.00270
Wat 0.01860 0.01550 0.02100 -0.00010 0.01170 -0.00270
Ca 0.01010 0.00940 0.01330 0.00000 0.00620 0.00000
Cu1 0.01020 0.00940 0.01260 -0.00360 0.00540 -0.00070
Cu2 0.01200 0.01100 0.02000 -0.00300 0.01000 0.01100
S 0.00790 0.01080 0.00810 -0.00170 0.00350 -0.00040
O1 0.01500 0.02200 0.01300 0.00400 0.00800 -0.00200
O2 0.01800 0.01500 0.01600 -0.00300 0.00800 -0.00400
O3 0.00700 0.02200 0.01500 0.00400 0.00400 0.00100
O4 0.01900 0.01800 0.01800 0.00900 0.01000 0.01100
_cod_database_code 9002725