#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/69/9006971.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_9006971
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 = 298 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           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.12
_cell_angle_gamma                90
_cell_length_a                   9.684
_cell_length_b                   8.661
_cell_length_c                   5.292
_cell_formula_units_Z            4
_cell_volume                     416.770
_database_code_amcsd             0008556
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.426
_cod_original_formula_sum        'Li Fe Si2 O6'
_cod_database_code               9006971
_amcsd_formula_title             LiFeSi2O6
loop_
_space_group_symop_operation_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_U_iso_or_equiv
Li 0.00000 0.26240 0.25000 0.01060
Fe 0.00000 0.89832 0.25000 0.00290
Si 0.29616 0.08948 0.26580 0.00120
O1 0.11590 0.08480 0.14960 0.00570
O2 0.36650 0.25850 0.32550 0.00920
O3 0.35570 -0.00110 0.05490 0.00980
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008556
