#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010927.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_9010927
loop_
_publ_author_name
'Bianchi, R.'
'Forni, A.'
'Camara, F.'
'Oberti, R.'
'Ohashi, H.'
_publ_section_title
;
 Experimental multipole-refined and theoretical charge density study of
 LiGaSi2O6 clinopyroxene at ambient conditions
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              519
_journal_page_last               527
_journal_volume                  34
_journal_year                    2007
_chemical_formula_sum            'Ga Li O6 Si2'
_chemical_name_mineral           LiGaSi2O6
_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                 110.273
_cell_angle_gamma                90
_cell_length_a                   9.563
_cell_length_b                   8.571
_cell_length_c                   5.269
_cell_volume                     405.117
_exptl_crystal_density_diffrn    3.752
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8640'
_[local]_cod_chemical_formula_sum_orig 'Li Ga Si2 O6'
_cod_database_code               9010927
loop_
_symmetry_equiv_pos_as_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
Li 0.00000 0.26590 0.25000
Ga 0.00000 0.90154 0.25000
Si 0.29664 0.09101 0.26083
O1 0.11357 0.08388 0.14400
O2 0.36573 0.26183 0.32382
O3 0.35701 -0.00040 0.04929
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
Li 0.02073 0.02381 0.01633 0.00000 0.00741 0.00000
Ga 0.00521 0.00576 0.00458 0.00000 0.00151 0.00000
Si 0.00445 0.00591 0.00412 -0.00084 0.00143 -0.00039
O1 0.00451 0.00762 0.00645 -0.00049 0.00152 0.00005
O2 0.01068 0.00674 0.01304 -0.00360 0.00564 -0.00198
O3 0.00705 0.01711 0.00708 0.00000 0.00240 -0.00628