#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006830.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_9006830
_chemical_name 'Barbosalite'
loop_
_publ_author_name
'Redhammer G J'
'Tippelt G'
'Roth G'
'Lottermoser W'
'Amthauer G'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 27
_journal_year 2000
_journal_page_first 419
_journal_page_last 429
_publ_section_title
;
 Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2
 between 80 K and 300 K
 Sample: T = 298 K
;
_chemical_formula_sum 'P2 Fe3 O10 H2'
_cell_length_a 7.3294
_cell_length_b 7.4921
_cell_length_c 7.4148
_cell_angle_alpha 90
_cell_angle_beta 118.43
_cell_angle_gamma 90
_cell_volume 358.061
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,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
P   0.99730   0.61470   0.24400   0.00300
Fe2+   0.00000   0.00000   0.00000   0.00600
Fe3+   0.27570   0.73180   0.00690   0.00400
O1   0.80460   0.50370   0.10930   0.00900
O2   0.94940   0.73790   0.37900   0.01000
O3   0.17940   0.48800   0.37490   0.00700
O5   0.06420   0.73150   0.11380   0.00800
O6   0.52310   0.63490   0.26040   0.00600
H   0.56600   0.56800   0.26000   0.02200