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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005276.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_9005276
_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 25 C
;
_chemical_formula_sum 'Ca Mg.7 Al.6 Si1.7 O6'
_cell_length_a 9.680
_cell_length_b 8.828
_cell_length_c 5.268
_cell_angle_alpha 90
_cell_angle_beta 106.16
_cell_angle_gamma 90
_cell_volume 432.390
_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   0.30340   0.25000   1.00000   0.00912
MgM1   0.00000   0.90830   0.25000   0.70000   0.00519
AlM1   0.00000   0.90830   0.25000   0.30000   0.00519
AlT   0.28710   0.09390   0.22580   0.15000   0.00418
SiT   0.28710   0.09390   0.22580   0.85000   0.00418
O1   0.11270   0.08570   0.13630   1.00000   0.00836
O2   0.36200   0.25520   0.31810   1.00000   0.01013
O3   0.35240   0.01840  -0.00800   1.00000   0.00785