#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000282.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_9000282
_chemical_name 'Kainite'
loop_
_publ_author_name
'Robinson P D'
'Fang J H'
'Ohya Y'
_journal_name_full "American Mineralogist"
_journal_volume 57
_journal_year 1972
_journal_page_first 1325
_journal_page_last 1332
_publ_section_title
;
 The crystal structure of kainite
;
_chemical_formula_sum 'K4 S4 Mg4 Cl4 O27 H22'
_cell_length_a 19.72
_cell_length_b 16.23
_cell_length_c 9.53
_cell_angle_alpha 90
_cell_angle_beta 94.92
_cell_angle_gamma 90
_cell_volume 3038.891
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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_Uiso_or_equiv
K1   0.19158   0.50000   0.42030   0.02280
K2   0.19318   0.00000   0.93980   0.01976
K3   0.19487   0.30640   0.84830   0.02533
S1   0.09695   0.33080   0.51750   0.00874
S2   0.09805   0.16720   0.01360   0.00950
Mg1   0.00000   0.50000   0.50000   0.01102
Mg2   0.00000   0.00000   0.00000   0.01267
Mg3   0.25000   0.25000   0.50000   0.01444
Mg4   0.00026   0.24840   0.24810   0.01267
Cl1   0.21470   0.00000   0.27300   0.03103
Cl2   0.13985   0.00000   0.62310   0.02875
Cl3   0.17890   0.38920   0.13570   0.02976
O1   0.07100   0.23170   0.91520   0.01646
O2   0.07070   0.26940   0.41420   0.01735
O3   0.07490   0.31070   0.65690   0.01634
O4   0.07340   0.41330   0.47440   0.01925
O5   0.07150   0.08590   0.96460   0.01976
O6   0.07600   0.18440   0.15520   0.01444
O7   0.17210   0.33160   0.52610   0.01583
O8   0.17220   0.16680   0.01830   0.01697
Wat1   0.03990   0.00000   0.21970   0.02090
Wat2   0.01930   0.50000   0.71920   0.01798
Wat3   0.21330   0.17270   0.65100   0.02774
Wat4   0.02590   0.35880   0.14680   0.01874
Wat5   0.02000   0.13540   0.64890   0.02204
Wat6   0.19630   0.18490   0.34380   0.02280
Wat7   0.14540   0.50000   0.84300   0.05687