/usr/share/avogadro/crystals/clays/Mg3(O12Si4)H2-Vermiculite.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 | #------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000016.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_9000016
loop_
_publ_author_name
'Hendricks, S. B.'
'Jefferson, M. E.'
_publ_section_title
;
Crystal structure of vermiculites and mixed vermiculite-chlorites
;
_journal_name_full 'American Mineralogist'
_journal_page_first 851
_journal_page_last 862
_journal_volume 23
_journal_year 1938
_chemical_formula_sum 'H2 Mg3 O12 Si4'
_chemical_name_mineral Vermiculite
_space_group_IT_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 93.25
_cell_angle_gamma 90
_cell_length_a 5.33
_cell_length_b 9.18
_cell_length_c 28.85
_cell_volume 1409.343
_exptl_crystal_density_diffrn 1.787
_[local]_cod_chemical_formula_sum_orig 'Mg3 (O12 Si4) H2'
_cod_database_code 9000016
_amcsd_database_code AMCSD#0000018
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.00000 0.00000 0.00000
Mg2 0.00000 0.33333 0.00000
Mg3 0.00000 0.66667 0.00000
O-H1 0.18000 0.50000 0.04000
O-H2 -0.18000 0.83333 -0.04000
O1 0.18000 0.83333 0.04000
O2 -0.18000 0.50000 -0.04000
O3 0.18000 0.16667 0.04000
O4 -0.18000 0.16667 -0.04000
O5 -0.04800 0.75000 0.11500
O6 0.04800 0.58330 -0.11500
O7 0.45200 0.75000 0.11500
O8 -0.45200 0.58330 -0.11500
O9 0.20200 0.00000 0.11500
O10 -0.20200 0.33333 -0.11500
Si1 0.19600 0.83333 0.09500
Si2 -0.19600 0.50000 -0.09500
Si3 -0.30400 0.66667 0.09500
Si4 0.30400 0.66667 -0.09500
|