/usr/share/avogadro/crystals/elements/S8-Sulfur-alpha.cif is in avogadro-data 1.2.0-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 99 100 101 102 103 104 105 106 107 108 | # Part of the Crystallography Open Database
# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2011-06-11 06:04:15 +0000 (Sat, 11 Jun 2011) $
#$Revision: 20519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011362.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_9011362
loop_
_publ_author_name
'Rettig, S. J.'
'Trotter, J.'
_publ_section_title
;
Refinement of the structure of orthorhombic sulfur, alpha-S8
Locality: synthetic
Sample: at T = 298 K
Note: alpha phase
;
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 2260
_journal_page_last 2262
_journal_volume 43
_journal_year 1987
_chemical_formula_sum S8
_chemical_name_mineral Sulfur
_space_group_IT_number 70
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 10.4646
_cell_length_b 12.8660
_cell_length_c 24.4860
_cell_volume 3296.735
_diffrn_ambient_temperature 298
_exptl_crystal_density_diffrn 2.067
_[local]_cod_cif_authors_sg_H-M 'F d d d'
_cod_database_code 9011362
_amcsd_database_code AMCSD#0009802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
-x,3/4+y,3/4+z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
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
S1 0.06080 0.03960 0.03330 0.00320 0.00520 0.00800
S2 0.04410 0.04860 0.04140 0.00990 -0.00530 0.00170
S3 0.05800 0.03700 0.04260 0.00100 0.00410 -0.00900
S4 0.03360 0.06230 0.03380 -0.00180 0.00610 0.00290
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 0.85584 -0.04733 -0.04854 0.04500
S2 0.70733 -0.02023 0.00409 0.04500
S3 0.78415 0.03022 0.07623 0.04600
S4 0.78596 -0.09232 0.12947 0.04300
|