#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000149.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_9000149
loop_
_publ_author_name
'Peacor D R'
_publ_section_title
;
 Refinement of the crystal structure of a pyroxene of formula M1M2(Si1.5Al0.5)O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              31
_journal_page_last               41
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum
'Al0.64 Ca0.98 Fe0.22 Mg0.57 Mn0.01 Na0.01 O6 Si1.5 Ti0.07'
_[local]_cod_chemical_formula_sum_orig
'Mg.57 Fe.22 Al.64 Ti.07 (Ca.98 Mn.01 Na.01) Si1.5 O6'
_chemical_name_mineral           Clinopyroxene
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.90
_cell_angle_gamma                90
_cell_length_a                   9.794
_cell_length_b                   8.906
_cell_length_c                   5.319
_cell_volume                     446.202
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_occupancy
Mg1 0.00000 0.09320 0.75000 0.57000
Fe1 0.00000 0.09320 0.75000 0.22000
Al1 0.00000 0.09320 0.75000 0.14000
Ti1 0.00000 0.09320 0.75000 0.07000
Ca2 0.00000 0.69570 0.75000 0.98000
Mn2 0.00000 0.69570 0.75000 0.01000
Na2 0.00000 0.69570 0.75000 0.01000
Si 0.21290 0.40720 0.77280 0.75000
Al 0.21290 0.40720 0.77280 0.25000
O1 0.38700 0.41220 0.86230 1.00000
O2 0.13790 0.24540 0.68110 1.00000
O3 0.14820 0.48110 0.00830 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 0.00809 0.00402 0.00636 0.00000 -0.00195 0.00000
Fe1 0.00809 0.00402 0.00636 0.00000 -0.00195 0.00000
Al1 0.00809 0.00402 0.00636 0.00000 -0.00195 0.00000
Ti1 0.00809 0.00402 0.00636 0.00000 -0.00195 0.00000
Ca2 0.01079 0.00482 0.00782 0.00000 -0.00098 0.00000
Mn2 0.01079 0.00482 0.00782 0.00000 -0.00098 0.00000
Na2 0.01079 0.00482 0.00782 0.00000 -0.00098 0.00000
Si 0.00225 0.00241 0.00411 0.00000 -0.00024 0.00000
Al 0.00225 0.00241 0.00411 0.00000 -0.00024 0.00000
O1 0.00449 0.00402 0.00610 -0.00170 -0.00073 0.00115
O2 0.00809 0.00683 0.01074 -0.00297 -0.00317 0.00254
O3 0.00360 0.00763 0.00981 -0.00127 -0.00098 0.00162
_cod_database_code 9000149