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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/69/9006970.cif $
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#
# 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_9006970
loop_
_publ_author_name
'Redhammer, G. J.'
'Roth, G.'
'Paulus, W.'
'Andre, G.'
'Lottermoser, W.'
'Amthauer, G.'
'Treutmann, W.'
'Koppelhuber-Bitschnau B'
_publ_section_title
;
 The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
 a temperature-dependent study
 Sample: T = 200 K
 Pyroxene
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              337
_journal_page_last               346
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe Li O6 Si2'
_chemical_name_mineral           LiFeSi2O6
_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                 110.0
_cell_angle_gamma                90
_cell_length_a                   9.635
_cell_length_b                   8.665
_cell_length_c                   5.275
_cell_volume                     413.836
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    3.450
_[local]_cod_chemical_formula_sum_orig 'Li Fe Si2 O6'
_cod_database_code               9006970
_amcsd_database_code             AMCSD#0008494
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_U_iso_or_equiv
Li 0.25050 0.00970 0.23950 0.00720
Fe 0.25020 0.64794 0.23841 0.00130
SiA 0.04739 0.33888 0.27481 0.00130
SiB 0.54760 0.83922 0.25575 0.00110
O1A 0.86680 0.33310 0.16020 0.00250
O1B 0.36680 0.83500 0.13840 0.00270
O2A 0.11580 0.50870 0.31450 0.00470
O2B 0.61990 0.00520 0.34730 0.00440
O3A 0.10800 0.26370 0.57750 0.00420
O3B 0.60490 0.72980 0.52190 0.00450