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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004115.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_9004115
loop_
_publ_author_name
'Hawthorne, F. C.'
'Grundy, H. D.'
_publ_section_title
;
 Refinement of the crystal structure of LiScSi2O6
 and structural variations in alkali pyroxenes
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              50
_journal_page_last               58
_journal_volume                  15
_journal_year                    1977
_chemical_formula_sum            'Li O6 Sc Si2'
_chemical_name_mineral           LiScSi2O6
_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                 110.281
_cell_angle_gamma                90
_cell_length_a                   9.8033
_cell_length_b                   8.9581
_cell_length_c                   5.3515
_cell_formula_units_Z            4
_cell_volume                     440.827
_database_code_amcsd             0005137
_exptl_crystal_density_diffrn    3.075
_cod_original_formula_sum        'Si2 Sc Li O6'
_cod_database_code               9004115
_amcsd_formula_title             LiScSi2O6
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
Si 0.00480 0.00589 0.00463 -0.00079 0.00168 -0.00009
ScM1 0.00540 0.00524 0.00480 0.00000 0.00189 0.00000
LiM2 0.02296 0.02411 0.01228 0.00000 0.00727 0.00000
O1 0.00433 0.00744 0.00576 -0.00046 0.00164 0.00025
O2 0.00947 0.00732 0.01140 -0.00317 0.00519 -0.00189
O3 0.00690 0.01626 0.00844 -0.00192 0.00271 -0.00633
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29900 0.08678 0.27780
ScM1 0.00000 0.89501 0.25000
LiM2 0.00000 0.25740 0.25000
O1 0.12090 0.08350 0.15820
O2 0.37090 0.24860 0.34480
O3 0.35450 0.00570 0.05790
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005137
