#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/69/9006969.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_9006969
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 = 100 K
 Pyroxene
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              337
_journal_page_last               346
_journal_paper_doi               10.1007/s002690100159
_journal_volume                  28
_journal_year                    2001
_chemical_formula_structural     LiFeSi2O6
_chemical_formula_sum            'Fe Li 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                   9.6223
_cell_length_b                   8.6638
_cell_length_c                   5.2655
_cell_formula_units_Z            4
_cell_volume                     412.620
_database_code_amcsd             0008554
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    3.460
_cod_original_formula_sum        'Li Fe Si2 O6'
_cod_database_code               9006969
_amcsd_formula_title             LiFeSi2O6
loop_
_space_group_symop_operation_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 0.25040 0.00900 0.23670 0.00090
Fe 0.25022 0.64788 0.23528 0.00060
SiA 0.04779 0.33899 0.27760 0.00070
SiB 0.54862 0.83874 0.25270 0.00070
O1A 0.86730 0.33270 0.16360 0.00230
O1B 0.36740 0.83470 0.13510 0.00220
O2A 0.11600 0.50860 0.31230 0.00320
O2B 0.62150 0.00320 0.35370 0.00330
O3A 0.10850 0.26670 0.58210 0.00300
O3B 0.60500 0.72320 0.51200 0.00280
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008554
