/usr/share/avogadro/crystals/intermetallics/CoFe-Wairauite.cif is in avogadro-data 1.2.0-3.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 | # Part of the Crystallography Open Database
# 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/9/9004229.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_9004229
loop_
_publ_author_name
'Bayliss, P.'
_publ_section_title
;
Revised unit cell dimensions, space group,
and chemical formua of some metallic minerals
;
_journal_name_full 'The Canadian Mineralogist'
_journal_page_first 751
_journal_page_last 755
_journal_volume 28
_journal_year 1990
_chemical_formula_sum 'Co Fe'
_chemical_name_mineral Wairauite
_space_group_IT_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 2.857
_cell_length_b 2.857
_cell_length_c 2.857
_cell_volume 23.320
_exptl_crystal_density_diffrn 8.173
_cod_database_code 9004229
_amcsd_database_code AMCSD#0005214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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-x,y,-z
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z,x,y
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co 0.00000 0.00000 0.00000
Fe 0.50000 0.50000 0.50000
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