#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$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/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9006830
loop_
_publ_author_name
'Redhammer, G. J.'
'Tippelt, G.'
'Roth, G.'
'Lottermoser, W.'
'Amthauer, G.'
_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
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              419
_journal_page_last               429
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'Fe3 H2 O10 P2'
_chemical_name_mineral           Barbosalite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.43
_cell_angle_gamma                90
_cell_length_a                   7.3294
_cell_length_b                   7.4921
_cell_length_c                   7.4148
_cell_volume                     358.061
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.631
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_7955'
_[local]_cod_chemical_formula_sum_orig 'P2 Fe3 O10 H2'
_cod_database_code               9006830
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_U_iso_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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P 0.00200 0.00300 0.00300 0.00000 0.00200 0.00000
Fe2+ 0.00400 0.00600 0.00600 0.00000 0.00200 -0.00100
Fe3+ 0.00300 0.00400 0.00400 -0.00100 0.00200 0.00000
O1 0.00500 0.00700 0.01200 -0.00100 0.00200 -0.00200
O2 0.00900 0.01300 0.01100 -0.00200 0.00900 -0.00500
O3 0.00400 0.00600 0.01000 0.00100 0.00100 0.00400
O5 0.01000 0.00700 0.01200 0.00300 0.01000 0.00300
O6 0.00500 0.00700 0.00400 0.00200 0.00200 -0.00100