#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/01/9010154.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_9010154
loop_
_publ_author_name
'Yang, H.'
'Downs, R. T.'
_publ_section_title
;
 Synthesis and crystal structure of Li0.52Mg0.96Sc0.52Si2O6 orthopyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              225
_journal_page_last               228
_journal_paper_doi               10.2138/am.2007.2439
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_structural     (Li.52Mg.48)(Mg.48Sc.52)Si2O6
_chemical_formula_sum            'Li0.52 Mg0.96 O6 Sc0.52 Si2'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.259
_cell_length_b                   8.883
_cell_length_c                   5.271
_cell_formula_units_Z            8
_cell_volume                     854.928
_database_code_amcsd             0004275
_exptl_crystal_density_diffrn    3.146
_cod_original_formula_sum        '(Mg.96 Sc.52) Li.52 Si2 O6'
_cod_database_code               9010154
_amcsd_formula_title             (Li.52Mg.48)(Mg.48Sc.52)Si2O6
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg1 0.37550 0.64820 0.88600 0.48000 0.00750
Sc1 0.37550 0.64820 0.88600 0.52000 0.00750
Li2 0.37450 0.48930 0.38050 0.52000 0.01640
Mg2 0.37450 0.48930 0.38050 0.48000 0.01640
SiA 0.27390 0.33850 0.06290 1.00000 0.00690
SiB 0.47490 0.33730 0.77680 1.00000 0.00670
O1A 0.18530 0.33490 0.05630 1.00000 0.00850
O1B 0.56390 0.33830 0.78080 1.00000 0.00890
O2A 0.31030 0.50110 0.06130 1.00000 0.00970
O2B 0.43540 0.49030 0.70330 1.00000 0.01040
O3A 0.30410 0.23100 0.83340 1.00000 0.01000
O3B 0.44900 0.21290 0.56380 1.00000 0.01060
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004275
