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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009539.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_9009539
loop_
_publ_author_name
'Yakubovich, O. V.'
'Simonov, M. A.'
'Matvienko, E. N.'
'Belov, N. V.'
_publ_section_title
;
 The crystal structure of the synthetic finite Fe-term of the series triplite -
 zwieselite Fe2(PO4)F
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              576
_journal_page_last               579
_journal_volume                  238
_journal_year                    1978
_chemical_formula_sum            'F Fe2 O4 P'
_chemical_name_mineral           Zwieselite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2a'
_symmetry_space_group_name_H-M   'I 1 1 2/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                107.72
_cell_length_a                   11.999
_cell_length_b                   9.890
_cell_length_c                   6.489
_cell_volume                     733.516
_exptl_crystal_density_diffrn    4.087
_[local]_cod_chemical_formula_sum_orig 'Fe2 P O4 F'
_cod_database_code               9009539
_amcsd_database_code             AMCSD#0012302
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,-y,z
-x,1/2-y,1/2+z
1/2+x,y,-z
+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
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
Fe1 0.00823 0.00633 0.01038 0.00304 0.00304 0.00076
Fe2 0.00911 0.00734 0.00569 0.00316 -0.00088 -0.00101
P 0.00468 0.00569 0.00506 0.00228 0.00000 0.00000
O1 0.01329 0.01329 0.00696 0.00924 -0.00038 -0.00304
O2 0.00899 0.00747 0.01177 0.00101 -0.00291 0.00088
O3 0.00810 0.01329 0.01025 0.00861 0.00202 0.00228
O4 0.01203 0.00886 0.00569 0.00329 0.00050 0.00164
F 0.01633 0.02913 0.02431 -0.00493 0.00266 -0.01557
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 0.19092 0.19415 0.97691
Fe2 0.09267 0.44905 0.14738
P 0.07663 0.38279 0.65836
O1 0.05630 0.47630 0.83470
O2 0.96140 0.26690 0.60790
O3 0.17090 0.31370 0.71610
O4 0.11900 0.48080 0.46880
F 0.26640 0.37270 0.14440