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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000597.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_9000597
loop_
_publ_author_name
'Smyth, J. R.'
'Ito, J.'
_publ_section_title
;
 The synthesis and crystal structure of a magnesium-lithium-scandium
 protopyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1252
_journal_page_last               1257
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Li0.3 Mg1.4 O6 Sc0.3 Si2'
_chemical_name_mineral           Pyroxene
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.251
_cell_length_b                   8.773
_cell_length_c                   5.377
_cell_volume                     436.392
_exptl_crystal_density_diffrn    3.071
_[local]_cod_chemical_formula_sum_orig '(Mg1.4 Sc.3) Li.3 Si2 O6'
_cod_database_code               9000597
_amcsd_database_code             AMCSD#0000607
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-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
Mg1 0.00650 0.00858 0.00542 0.00000 -0.00101 0.00000
Sc1 0.00650 0.00858 0.00542 0.00000 -0.00101 0.00000
Mg2 0.01171 0.01599 0.00776 0.00000 -0.00126 0.00000
Li2 0.01171 0.01599 0.00776 0.00000 -0.00126 0.00000
Si 0.00477 0.00858 0.00410 -0.00082 0.00025 -0.00024
O1 0.00607 0.00624 0.00513 -0.00082 -0.00025 0.00000
O2 0.01084 0.01287 0.00615 -0.00370 0.00076 0.00000
O3 0.00564 0.01248 0.00952 0.00082 -0.00101 0.00430
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.00000 0.09940 0.75000 0.70000
Sc1 0.00000 0.09940 0.75000 0.30000
Mg2 0.00000 0.26390 0.25000 0.70000
Li2 0.00000 0.26390 0.25000 0.30000
Si 0.29350 0.09000 0.07400 1.00000
O1 0.11990 0.09080 0.08050 1.00000
O2 0.37360 0.25040 0.07100 1.00000
O3 0.34930 0.98310 0.30450 1.00000