#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000214.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_9000214
_chemical_name 'Kryzhanovskite'
loop_
_publ_author_name
'Moore P B'
_journal_name_full "American Mineralogist"
_journal_volume 56
_journal_year 1971
_journal_page_first 1
_journal_page_last 17
_publ_section_title
;
 The Fe3(H2O)n(PO4)2 homologous series: Crystal-chemical relationships and
 oxidized equivalents
;
_chemical_formula_sum 'Fe3 P2 O11 H3'
_cell_length_a 9.404
_cell_length_b 9.973
_cell_length_c 8.536
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 800.558
_symmetry_space_group_name_H-M 'P b n a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+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
Fe1   0.00000   0.00000   0.00000   0.00773
Fe2   0.44800  -0.11150   0.13670   0.01089
P   0.70970   0.10320   0.21060   0.00532
O-H1   0.43140   0.25000   0.00000   0.02153
O2   0.21410   0.25320   0.32730   0.00963
O3   0.11140   0.03360   0.40920   0.01203
O4   0.15730   0.08390   0.11420   0.01140
O5   0.35810   0.04460   0.30270   0.01127
O-H6   0.47000   0.33850   0.36310   0.01532