/usr/share/avogadro/crystals/other/CaC2O6.375H6-Oxalate-Weddellite.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/9/9000764.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_9000764
loop_
_publ_author_name
'Tazzoli, V.'
'Domeneghetti, M. C.'
_publ_section_title
;
The crystal structures of whewellite and weddellite: re-examination and
comparison
;
_journal_name_full 'American Mineralogist'
_journal_page_first 327
_journal_page_last 334
_journal_volume 65
_journal_year 1980
_chemical_formula_sum 'C2 H6 Ca O6.375'
_chemical_name_mineral Weddellite
_space_group_IT_number 87
_symmetry_space_group_name_Hall '-I 4'
_symmetry_space_group_name_H-M 'I 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 12.371
_cell_length_b 12.371
_cell_length_c 7.357
_cell_volume 1125.927
_exptl_crystal_density_diffrn 2.031
_[local]_cod_chemical_formula_sum_orig 'C2 Ca O6.375 H6'
_cod_database_code 9000764
_amcsd_database_code AMCSD#0000776
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
C 0.01411 0.02039 0.01206 0.00140 0.00028 -0.00088
Ca 0.01357 0.01233 0.01083 0.00085 0.00000 0.00000
O1 0.01427 0.02845 0.01308 0.00318 0.00221 0.00092
O2 0.07606 0.01450 0.01547 -0.00271 -0.00613 0.00309
OW1 0.06047 0.02093 0.02312 -0.00457 0.00000 0.00000
OW2 0.02931 0.04908 0.03348 0.01233 0.00000 0.00000
Wat3 0.08234 0.08234 0.10891 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C 0.44640 0.24150 0.10530 1.00000 0.01558
Ca 0.19930 0.30110 0.00000 1.00000 0.01229
O1 0.35640 0.24580 0.18290 1.00000 0.01849
O2 0.23550 0.46340 0.17990 1.00000 0.03534
OW1 0.14900 0.11450 0.00000 1.00000 0.03483
OW2 0.01920 0.38410 0.00000 1.00000 0.03762
Wat3 0.00000 0.00000 0.68300 0.58000 0.09119
Wat30 0.00000 0.00000 0.24000 0.17000 0.08866
H1 0.16600 0.07100 0.10500 1.00000 0.06333
H2 0.35000 0.01800 0.11500 1.00000 0.06333
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