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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013869.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_9013869
loop_
_publ_author_name
'Camara, F.'
'Nestola, F.'
'Angel, R. J.'
'Ohashi, H.'
_publ_section_title
;
 Spontaneous strain variations through the low-temperature displacive
 phase transition of LiGaSi2O6 clinopyroxene
 Note: T = 383 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              599
_journal_page_last               614
_journal_paper_doi               10.1127/0935-1221/2009/0021-1926
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_structural     LiGa(Si2O6)
_chemical_formula_sum            'Ga 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                 110.219
_cell_angle_gamma                90
_cell_length_a                   9.5666
_cell_length_b                   8.5753
_cell_length_c                   5.2691
_cell_formula_units_Z            4
_cell_volume                     405.622
_database_code_amcsd             0007315
_diffrn_ambient_temperature      383
_exptl_crystal_density_diffrn    3.747
_cod_original_formula_sum        'Li Ga Si2 O6'
_cod_database_code               9013869
_amcsd_formula_title             LiGaSi2O6
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
LiM2 0.02400 0.02100 0.02200 0.00000 0.01200 0.00000
GaM1 0.00700 0.00650 0.00750 0.00000 0.00218 0.00000
Si 0.00630 0.00620 0.00630 -0.00110 0.00220 -0.00050
O1 0.00680 0.00760 0.00870 -0.00090 0.00230 0.00030
O2 0.01230 0.00880 0.01690 -0.00280 0.00650 -0.00220
O3 0.00950 0.01850 0.01220 -0.00020 0.00450 -0.00470
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
LiM2 0.00000 0.26610 0.25000 0.02110
GaM1 0.00000 0.90130 0.25000 0.00710
Si 0.29653 0.09111 0.26041 0.00630
O1 0.11359 0.08413 0.14410 0.00780
O2 0.36590 0.26180 0.32330 0.01230
O3 0.35676 -0.00030 0.04930 0.01320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007315
