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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/9/9005748.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_9005748
loop_
_publ_author_name
'Keller, P.'
'Lissner, F.'
'Schleid, T.'
_publ_section_title
;
 The crystal structure of stanekite, (Fe3+,Mn2+,Fe2+,Mg)2[PO4]O, from Okatjimukuju,
 Karibib (Namibia), and its relationship to the polymorphs of synthetic Fe2[PO4]O
 Locality: Okatjimukuju, Karibib, Namibia
 Note: Uiso(O4) corrected
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              113
_journal_page_last               118
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Fe1.1 Mn0.81 O5 P'
_chemical_name_mineral           Stanekite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.81
_cell_angle_gamma                90
_cell_length_a                   11.835
_cell_length_b                   6.328
_cell_length_c                   9.983
_cell_volume                     719.363
_exptl_crystal_density_diffrn    4.005
_[local]_cod_chemical_formula_sum_orig 'Fe1.1 Mn.81 P O5'
_cod_database_code               9005748
_amcsd_database_code             AMCSD#0007083
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 0.02130 0.03650 0.02180 0.00700 -0.00030 -0.00020
Mn1 0.02130 0.03650 0.02180 0.00700 -0.00030 -0.00020
Fe2 0.02680 0.01350 0.02090 0.00030 -0.00020 0.00020
Mn2 0.02680 0.01350 0.02090 0.00030 -0.00020 0.00020
P 0.01810 0.01480 0.02130 -0.00010 0.00080 -0.00020
O1 0.04130 0.01930 0.02300 0.00330 0.00320 -0.00190
O2 0.02140 0.02850 0.02190 0.00410 -0.00170 0.00610
O3 0.03070 0.03360 0.03560 -0.00550 0.00920 0.00060
O4 0.02490 0.01810 0.02300 0.00250 0.00120 0.00440
O5 0.03140 0.03630 0.02830 0.00510 -0.00500 -0.01160
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.20327 0.01560 0.19583 0.48000 0.02780
Mn1 0.20327 0.01560 0.19583 0.49000 0.02780
Fe2 0.11265 0.13956 0.45334 0.62000 0.02170
Mn2 0.11265 0.13956 0.45334 0.32000 0.02170
P 0.07306 0.65435 0.37918 1.00000 0.01900
O1 0.05300 0.83810 0.47010 1.00000 0.02900
O2 0.45970 0.39600 0.26710 1.00000 0.02550
O3 0.17050 0.70640 0.31090 1.00000 0.03330
O4 0.11250 0.46400 0.47610 1.00000 0.02300
O5 0.26310 0.15650 0.37430 1.00000 0.03450