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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014292.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_9014292
loop_
_publ_author_name
'Hatert, F.'
'Ottolini, L.'
'Wouters, J.'
'Fontan, F.'
_publ_section_title
;
 A structural study of the lithiophilite-sicklerite series
 Sample 5, deep orange
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              843
_journal_page_last               854
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Koktokay No. 3 granitic pegmatite, Altai Mountains, northwestern China'
_chemical_formula_sum            'Fe0.195 Li0.748 Mn0.8 O4 P'
_chemical_name_mineral           Sicklerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7651
_cell_length_b                   10.3379
_cell_length_c                   6.0595
_cell_volume                     298.498
_database_code_amcsd             0019733
_exptl_crystal_density_diffrn    3.449
_[local]_cod_chemical_formula_sum_orig 'Li.748 Mn.8 Fe.195 P O4'
_cod_database_code               9014292
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-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
Li1 0.01900 0.01900 0.02700 -0.00740 -0.00960 -0.00190
Mn2 0.00996 0.00909 0.00887 -0.00036 0.00000 0.00000
Fe2 0.00996 0.00909 0.00887 -0.00036 0.00000 0.00000
P 0.00722 0.00933 0.00893 0.00000 0.00000 0.00000
O1 0.00860 0.02060 0.01570 -0.00060 0.00000 0.00000
O2 0.01520 0.01090 0.01470 0.00040 0.00000 0.00000
O3 0.01210 0.01750 0.01310 0.00180 -0.00060 0.00470
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
Li1 0.00000 0.00000 0.00000 0.74800 0.02200
Mn2 0.97002 0.28118 0.25000 0.80000 0.00931
Fe2 0.97002 0.28118 0.25000 0.19500 0.00931
P 0.41101 0.09406 0.25000 1.00000 0.00849
O1 0.72920 0.10211 0.25000 1.00000 0.01500
O2 0.20010 0.45515 0.25000 1.00000 0.01360
O3 0.27588 0.16404 0.04920 1.00000 0.01422
_journal_paper_doi 10.3749/canmin.50.4.843