#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009877.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_9009877
_chemical_name 'Ludlamite'
loop_
_publ_author_name
'Abrahams S C'
'Bernstein J L'
_journal_name_full "Journal of Chemical Physics"
_journal_volume 44
_journal_year 1966
_journal_page_first 2223
_journal_page_last 2229
_publ_section_title
;
 Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K
 Sample: T = 298 K
;
_chemical_formula_sum 'Fe3 P2 O12 H8'
_cell_length_a 10.541
_cell_length_b 4.646
_cell_length_c 9.324
_cell_angle_alpha 90
_cell_angle_beta 100.430
_cell_angle_gamma 90
_cell_volume 449.084
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-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 ?
Fe2   0.17324   0.06801   0.32881 ?
P   0.45353   0.96908   0.23790 ?
O1   0.03450   0.78470   0.19760 ?
O2   0.40870   0.15650   0.10070 ?
O3   0.33260   0.85430   0.29070 ?
O4   0.03570   0.35180   0.35880 ?
O5   0.17080   0.24220   0.10190 ?
O6   0.32820   0.38730   0.45630 ?
H1   0.14900   0.41400   0.05900   0.03166
H2   0.24400   0.16100   0.09400   0.03166
H3   0.34100   0.56700   0.39800   0.03166
H4   0.37700   0.28700   0.45300   0.03166