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#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007160
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 = 200 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_sum            'Fe0.91 Li0.85 Mg0.24 O6 Si2'
_chemical_name_mineral           (Li.85Mg.09Fe.06)(Fe.85Mg.15)Si2O6
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.27
_cell_angle_gamma                90
_cell_length_a                   9.707
_cell_length_b                   8.693
_cell_length_c                   5.298
_cell_volume                     419.375
_diffrn_ambient_temperature      473.15
_[local]_cod_chemical_formula_sum_orig 'Li.85 Mg.24 Fe.91 Si2 O6'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.00000 0.26730 0.25000 0.85000 0.02100
MgM2 0.00000 0.26730 0.25000 0.09000 0.02100
FeM2 0.00000 0.26730 0.25000 0.06000 0.02100
FeM1 0.00000 0.89840 0.25000 0.85000 0.00800
MgM1 0.00000 0.89840 0.25000 0.15000 0.00800
SiA 0.29580 0.08970 0.26670 1.00000 0.00600
O1A 0.11690 0.08600 0.14990 1.00000 0.00900
O2A 0.36810 0.25630 0.32950 1.00000 0.01400
O3A 0.35500 -0.00160 0.05630 1.00000 0.01500