#------------------------------------------------------------------------------
#$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009860.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_9009860
loop_
_publ_author_name
'Baur W H'
'Rao B R'
_publ_section_title
;
 The crystal structure of metavauxite
;
_journal_name_full               'Die Naturwissenschaften'
_journal_page_first              561
_journal_page_last               561
_journal_volume                  54
_journal_year                    1967
_chemical_formula_sum            'Fe Al2 P2 O18 H18'
_chemical_name_mineral           Metavauxite
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.9
_cell_angle_gamma                90
_cell_length_a                   10.22
_cell_length_b                   9.56
_cell_length_c                   6.94
_cell_volume                     671.625
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_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 0.01520
Al 0.51100 0.25400 0.12900 0.00887
P 0.32800 0.53800 0.07400 0.01140
O1 0.39300 0.40000 0.02700 0.00887
O2 0.38800 0.59800 0.27000 0.01267
O3 0.33800 0.64200 0.91000 0.01140
O4 0.18000 0.50700 0.07800 0.01140
O-H5 0.50700 0.32300 0.37900 0.01013
Wat6 0.35700 0.13800 0.15000 0.01393
Wat7 0.03200 0.10200 0.28600 0.01773
Wat8 0.12300 0.35500 0.37900 0.01520
Wat9 0.83000 0.36500 0.42800 0.02153