#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/38/9013873.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_9013873
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 = 673 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                 110.169
_cell_angle_gamma                90
_cell_length_a                   9.5942
_cell_length_b                   8.6018
_cell_length_c                   5.2752
_cell_formula_units_Z            4
_cell_volume                     408.653
_database_code_amcsd             0007319
_diffrn_ambient_temperature      673
_exptl_crystal_density_diffrn    3.719
_cod_original_formula_sum        'Li Ga Si2 O6'
_cod_database_code               9013873
_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 0.04900 0.04400 0.02900 0.00000 0.01000 0.00000
GaM1 0.01140 0.01150 0.01120 0.00000 0.00312 0.00000
Si 0.00940 0.01090 0.00880 -0.00160 0.00270 -0.00020
O1 0.00940 0.01430 0.01250 -0.00150 0.00310 0.00050
O2 0.02150 0.01420 0.02370 -0.00600 0.01030 -0.00340
O3 0.01410 0.03040 0.01500 -0.00060 0.00520 -0.00780
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 0.26910 0.25000 0.04200
GaM1 0.00000 0.90011 0.25000 0.01160
Si 0.29621 0.09094 0.25869 0.00980
O1 0.11410 0.08360 0.14330 0.01230
O2 0.36570 0.26060 0.32140 0.01920
O3 0.35610 -0.00040 0.04720 0.01980
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007319
