/usr/share/avogadro/crystals/intermetallics/BiPd-Sobolevskite.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9004224.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_9004224
loop_
_publ_author_name
'Bayliss, P.'
_publ_section_title
;
Revised unit cell dimensions, space group,
and chemical formua of some metallic minerals
Note: cell edges taken from Handbook of Mineralogy
;
_journal_name_full 'The Canadian Mineralogist'
_journal_page_first 751
_journal_page_last 755
_journal_volume 28
_journal_year 1990
_chemical_formula_sum 'Bi Pd'
_chemical_name_mineral Sobolevskite
_space_group_IT_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 4.23
_cell_length_b 4.23
_cell_length_c 5.69
_cell_volume 88.171
_exptl_crystal_density_diffrn 11.880
_cod_database_code 9004224
_amcsd_database_code AMCSD#0005209
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi 0.33333 0.66667 0.25000
Pd 0.00000 0.00000 0.00000
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