#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/56/9015611.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_9015611
loop_
_publ_author_name
'Hatert, F.'
'Ottolini, L.'
'Wouters, J.'
'Fontan, F.'
_publ_section_title
;
 A structural study of the lithiophilite-sicklerite series
 Sample 1, colorless
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              843
_journal_page_last               854
_journal_paper_doi               10.3749/canmin.50.4.843
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Koktokay No. 3 granitic pegmatite, Altai Mountains, northwestern China'
_chemical_formula_sum            'Fe0.183 Li0.91 Mn0.8 O4 P'
_chemical_name_mineral           Lithiophilite
_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                   4.736
_cell_length_b                   10.432
_cell_length_c                   6.088
_cell_volume                     300.783
_database_code_amcsd             0019729
_exptl_crystal_density_diffrn    3.433
_cod_original_formula_sum        'Li.91 Mn.8 Fe.183 P O4'
_cod_database_code               9015611
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 0.01500 0.01700 0.01700 -0.00500 -0.00700 0.00000
Mn2 0.00810 0.00640 0.00710 0.00051 0.00000 0.00000
Fe2 0.00810 0.00640 0.00710 0.00051 0.00000 0.00000
P 0.00590 0.00600 0.00750 -0.00020 0.00000 0.00000
O1 0.00560 0.01030 0.01370 -0.00090 0.00000 0.00000
O2 0.00820 0.00700 0.01120 0.00100 0.00000 0.00000
O3 0.00860 0.01060 0.00910 0.00190 -0.00060 0.00230
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 0.91000 0.01600
Mn2 0.97196 0.28174 0.25000 0.80000 0.00718
Fe2 0.97196 0.28174 0.25000 0.18300 0.00718
P 0.41036 0.09276 0.25000 1.00000 0.00647
O1 0.73210 0.09685 0.25000 1.00000 0.00990
O2 0.21110 0.45601 0.25000 1.00000 0.00880
O3 0.27760 0.16208 0.04900 1.00000 0.00950
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019729
