#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004516.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_9004516
_chemical_name 'Betpakdalite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 37
_journal_year 1999
_journal_page_first 61
_journal_page_last 66
_publ_section_title
;
 The crystal structure of betpakdalite, and a new chemical formula:
 {Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4
;
_chemical_formula_sum 'Mo8 As2 Fe3 Mg Ca2 O60 H74'
_cell_length_a 19.531
_cell_length_b 11.061
_cell_length_c 15.257
_cell_angle_alpha 90
_cell_angle_beta 131.57
_cell_angle_gamma 90
_cell_volume 2465.892
_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_occupancy
_atom_site_Uiso_or_equiv
Mo1   0.21480  -0.16070   0.19391   1.00000   0.00810
Mo2   0.37106   0.00000   0.19692   1.00000   0.00790
Mo3   0.37566   0.00000   0.42461   1.00000   0.01200
As  -0.13451   0.00000   0.05884   1.00000   0.00830
Fe1   0.75000   0.75000   0.00000   1.00000   0.01110
Fe2   0.00000   0.00000   0.00000   1.00000   0.01190
Mg   0.50000   0.00000   0.00000   1.00000   0.02240
Ca   0.15590  -0.17680   0.48800   0.50000   0.03300
O1   0.21260   0.00000   0.09260   1.00000   0.00940
O2   0.23750   0.00000   0.28520   1.00000   0.01150
O3   0.34230  -0.12490   0.10220   1.00000   0.01530
O4   0.35050  -0.11370   0.28690   1.00000   0.01350
O5   0.21840  -0.25460   0.10120   1.00000   0.01530
O6   0.09470  -0.12790   0.10070   1.00000   0.01540
O7   0.15130  -0.12430  -0.10560   1.00000   0.01730
O8   0.02850   0.00000  -0.10660   1.00000   0.01710
O9   0.37080  -0.12290   0.48890   1.00000   0.02330
O10   0.48730   0.00000   0.29260   0.50000   0.01760
O-H10   0.48730   0.00000   0.29260   0.50000   0.01760
O11   0.23460  -0.26080   0.29400   1.00000   0.01970
O12   0.50000   0.01400   0.50000   0.50000   0.01880
Wat1   0.46570  -0.13470   0.05860   1.00000   0.04830
Wat2   0.62940   0.00000   0.16500   1.00000   0.03970
Wat3  -0.20770   0.00000   0.22160   1.00000   0.04050
Wat4   0.12770  -0.05040   0.33900   0.50000   0.03680
Wat5  -0.10560  -0.03000   0.46440   0.50000   0.06980
Wat6  -0.29510  -0.04190   0.40390   0.50000   0.03190
Wat7  -0.23350  -0.20010   0.50280   0.50000   0.03850
Wat8   0.47980  -0.30680   0.35440   1.00000   0.12140
Wat9   0.05690  -0.23070   0.25970   0.50000   0.05370
Wat10   0.41700  -0.20000   0.70200   0.25000   0.04940