#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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'
_[local]_cod_chemical_formula_sum_orig '(Mg1.4 Sc.3) Li.3 Si2 O6'
_chemical_name_mineral           Pyroxene
_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
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_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
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
_cod_database_code 9000597