#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005460.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_9005460
_chemical_name 'Rollandite'
loop_
_publ_author_name
'Sarp H'
'Cerny R'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 12
_journal_year 2000
_journal_page_first 1045
_journal_page_last 1050
_publ_section_title
;
 Rollandite, Cu3(AsO4)2.4H2O, a new mineral: its description and crystal structu
;
_chemical_formula_sum 'Cu3 As2 O12 H8'
_cell_length_a 5.6906
_cell_length_b 17.061
_cell_length_c 9.732
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 944.854
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Cu1   0.42640   0.51379   0.35100   0.00990
Cu2   0.02300   0.25000   0.22140   0.00720
As   0.36490   0.10323   0.10043   0.00610
O1   0.01900   0.14630   0.52310   0.01300
O2   0.02400   0.03510   0.31880   0.00900
O3   0.11600   0.06110   0.03650   0.01000
Wat4   0.27500   0.59620   0.23860   0.01100
O5   0.28000   0.17450   0.21500   0.00800
Wat6   0.21400   0.25000   0.82300   0.02500
Wat7   0.36000   0.25000   0.48470   0.01100