#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000402.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_9000402
_chemical_name 'Whitmoreite'
loop_
_publ_author_name
'Moore P B'
'Kampf A R'
'Irving A J'
_journal_name_full "American Mineralogist"
_journal_volume 59
_journal_year 1974
_journal_page_first 900
_journal_page_last 905
_publ_section_title
;
 Whitmoreite, FeFe2(OH)2(H2O)4[PO4]2, a new species: Its description and atomic
 arrangement
;
_chemical_formula_sum 'Fe2.59 Mn.27 P2 O14 H10'
_cell_length_a 10.00
_cell_length_b 9.73
_cell_length_c 5.471
_cell_angle_alpha 90
_cell_angle_beta 93.8
_cell_angle_gamma 90
_cell_volume 531.158
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-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_occupancy
_atom_site_Uiso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.59000   0.02406
Mn1   0.00000   0.00000   0.00000   0.27000   0.02406
Fe2   0.46030   0.13730   0.34100   1.00000   0.03420
P   0.30270   0.42560   0.32500   1.00000   0.00887
O1   0.39300   0.47700   0.12400   1.00000   0.02026
O2   0.35900   0.48100   0.57900   1.00000   0.02660
O3   0.15800   0.48200   0.27500   1.00000   0.03166
O4   0.30400   0.26200   0.31700   1.00000   0.03673
O-H   0.55600   0.23500   0.07600   1.00000   0.02026
Wat1   0.13400  -0.10200   0.29800   1.00000   0.03926
Wat2   0.04700   0.18300   0.18800   1.00000   0.04179