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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005277.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_9005277
_chemical_name 'Clinopyroxene'
loop_
_publ_author_name
'Tribaudino M'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 8
_journal_year 1996
_journal_page_first 273
_journal_page_last 279
_publ_section_title
;
 High-temperature crystal chemistry of C2/c clinopyroxenes along
 the join CaMgSi2O6-CaAl2SiO6
 Sample: Di70CaTs30 at 300 C
;
_chemical_formula_sum 'Ca Mg.7 Al.6 Si1.7 O6'
_cell_length_a 9.703
_cell_length_b 8.863
_cell_length_c 5.281
_cell_angle_alpha 90
_cell_angle_beta 106.24
_cell_angle_gamma 90
_cell_volume 436.032
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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
_atom_site_Uiso_or_equiv
CaM2   0.00000   0.30290   0.25000   1.00000   0.01596
MgM1   0.00000   0.90770   0.25000   0.70000   0.00963
AlM1   0.00000   0.90770   0.25000   0.30000   0.00963
AlT   0.28710   0.09370   0.22570   0.15000   0.00735
SiT   0.28710   0.09370   0.22570   0.85000   0.00735
O1   0.11260   0.08530   0.13680   1.00000   0.01292
O2   0.36220   0.25420   0.31660   1.00000   0.01596
O3   0.35180   0.01730  -0.00650   1.00000   0.01279