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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008442.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_9008442
loop_
_publ_author_name
'Redhammer, G. J.'
'Roth, G.'
_publ_section_title
;
 Structural variation and crystal chemistry of LiMe3+Si2O6 clinopyroxenes
 Me3+ = Al, Ga, Cr, V, Fe, Sc, and In
 Sample: LiCr
 Sample: T = 335 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              278
_journal_page_last               294
_journal_volume                  219
_journal_year                    2004
_chemical_formula_structural     LiCrSi2O6
_chemical_formula_sum            'Cr 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                 110.18
_cell_angle_gamma                90
_cell_length_a                   9.570
_cell_length_b                   8.582
_cell_length_c                   5.268
_cell_volume                     406.100
_diffrn_ambient_temperature      335
_exptl_crystal_density_diffrn    3.453
_[local]_cod_chemical_formula_sum_orig 'Li Cr Si2 O6'
_cod_database_code               9008442
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
_atom_site_U_iso_or_equiv
Li 0.00000 0.26560 0.25000 0.02350
Cr 0.00000 0.90861 0.25000 0.00940
Si 0.29812 0.09152 0.26190 0.00990
O1 0.11530 0.08460 0.14740 0.01090
O2 0.36760 0.26160 0.32410 0.01500
O3 0.35730 -0.00120 0.05130 0.01650
_journal_paper_doi 10.1524/zkri.219.5.278.32748