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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/71/9007156.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_9007156
loop_
_publ_author_name
'Camara, F.'
'Iezzi, G.'
'Oberti, R.'
_publ_section_title
;
 HT-XRD study of synthetic ferrian magnesian spodumene: the effect of
 site dimension on the P2_1/c - C2/c phase transition
 Sample: T = 75 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              20
_journal_page_last               30
_journal_volume                  30
_journal_year                    2003
_chemical_formula_structural     (Li.85Mg.09Fe.06)(Fe.85Mg.15)Si2O6
_chemical_formula_sum            'Fe0.91 Li0.85 Mg0.24 O6 Si2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.95
_cell_angle_gamma                90
_cell_length_a                   9.651
_cell_length_b                   8.706
_cell_length_c                   5.270
_cell_volume                     416.222
_diffrn_ambient_temperature      348.15
_exptl_crystal_density_diffrn    3.427
_[local]_cod_chemical_formula_sum_orig 'Li.85 Mg.24 Fe.91 Si2 O6'
_cod_database_code               9007156
_amcsd_database_code             AMCSD#0008680
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-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_occupancy
_atom_site_U_iso_or_equiv
LiM2 0.25120 0.01480 0.23370 0.85000 0.01400
MgM2 0.25120 0.01480 0.23370 0.09000 0.01400
FeM2 0.25120 0.01480 0.23370 0.06000 0.01400
FeM1 0.25000 0.64810 0.23670 0.85000 0.00400
MgM1 0.25000 0.64810 0.23670 0.15000 0.00400
SiA 0.04670 0.33920 0.27710 1.00000 0.00400
SiB 0.54810 0.83900 0.25350 1.00000 0.00400
O1A 0.86720 0.33400 0.16290 1.00000 0.00500
O1B 0.36820 0.83580 0.13720 1.00000 0.00600
O2A 0.11760 0.50790 0.31840 1.00000 0.00900
O2B 0.62200 0.00180 0.35180 1.00000 0.00900
O3A 0.10770 0.26430 0.58190 1.00000 0.00800
O3B 0.60460 0.72710 0.51610 1.00000 0.01100