#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000397.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_9000397
loop_
_publ_author_name
'Okamura, F. P.'
'Ghose, S.'
'Ohashi, H.'
_publ_section_title
;
 Structure and crystal chemistry of calcium Tschermak's pyroxene, CaAlAlSiO6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              549
_journal_page_last               557
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Al2 Ca O6 Si'
_chemical_name_mineral           IMA2008-059
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.06
_cell_angle_gamma                90
_cell_length_a                   9.609
_cell_length_b                   8.652
_cell_length_c                   5.274
_cell_volume                     421.353
_exptl_crystal_density_diffrn    3.438
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_406'
_[local]_cod_chemical_formula_sum_orig 'Si Al2 Ca O6'
_cod_database_code               9000397
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
Si 0.28802 0.09693 0.21337 0.50000
Al 0.28802 0.09693 0.21337 0.50000
Al1 0.00000 0.90934 0.25000 1.00000
Ca2 0.00000 0.31117 0.25000 1.00000
O1 0.10519 0.08210 0.12264 1.00000
O2 0.36571 0.26707 0.30988 1.00000
O3 0.35524 0.01881 0.97977 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
Si 0.00570 0.00561 0.00848 -0.00016 0.00154 -0.00044
Al 0.00570 0.00561 0.00848 -0.00016 0.00154 -0.00044
Al1 0.00674 0.00637 0.00916 0.00000 0.00052 0.00000
Ca2 0.00985 0.00683 0.01020 0.00000 0.00119 0.00000
O1 0.01045 0.00982 0.01090 0.00263 0.00289 0.00093
O2 0.01175 0.00842 0.01451 -0.00081 0.00330 -0.00020
O3 0.00786 0.01145 0.01232 0.00020 0.00218 0.00009