/usr/share/avogadro/crystals/other/Ca2C4O10H2.57-Oxalate-Whewellite.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: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9000763.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_9000763
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 'C4 H2.57 Ca2 O10'
_chemical_name_mineral Whewellite
_space_group_IT_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.46
_cell_angle_gamma 90
_cell_length_a 6.290
_cell_length_b 14.583
_cell_length_c 10.116
_cell_volume 874.903
_exptl_crystal_density_diffrn 2.208
_[local]_cod_chemical_formula_sum_orig 'Ca2 C4 O10 H2.57'
_cod_original_cell_volume 874.904
_cod_database_code 9000763
_amcsd_database_code AMCSD#0000775
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
Ca1 0.01096 0.00862 0.00696 0.00066 0.00470 0.00028
Ca2 0.01069 0.00905 0.00668 -0.00004 0.00461 -0.00007
C1 0.01559 0.00409 0.01157 -0.00101 0.00602 0.00049
C2 0.01347 0.01056 0.00659 -0.00004 0.00533 -0.00078
C3 0.01055 0.01907 0.01180 -0.00044 0.00487 -0.00028
C4 0.01123 0.02047 0.01092 -0.00044 0.00593 -0.00014
O1 0.02705 0.00980 0.00972 -0.00123 0.00957 -0.00190
O2 0.02621 0.00927 0.01065 -0.00074 0.01035 0.00106
O3 0.02844 0.00948 0.00982 -0.00175 0.00997 0.00028
O4 0.02805 0.00980 0.01115 -0.00175 0.01043 -0.00261
O5 0.01197 0.05958 0.01208 0.00294 0.00393 0.00662
O6 0.01071 0.02359 0.01194 0.00110 0.00613 0.00099
O7 0.00873 0.02887 0.01350 0.00009 0.00544 -0.00099
O8 0.01178 0.06216 0.01171 0.00381 0.00459 0.00373
OW1 0.02003 0.03415 0.01650 0.00228 0.00854 0.00698
OW2 0.01486 0.14351 0.01290 -0.00083 0.00562 -0.00641
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
Ca1 0.96760 0.12430 0.05460 1.00000 0.00849
Ca2 0.99680 0.12360 0.43570 1.00000 0.00836
C1 0.98320 0.32010 0.24520 1.00000 0.01013
C2 0.00090 0.42700 0.24920 1.00000 0.00975
C3 0.51890 0.12660 0.18120 1.00000 0.01355
C4 0.45050 0.11730 0.31310 1.00000 0.01368
O1 0.97560 0.28260 0.13220 1.00000 0.01469
O2 0.00660 0.46590 0.13950 1.00000 0.01444
O3 0.97990 0.28190 0.35500 1.00000 0.01482
O4 0.00730 0.46580 0.36140 1.00000 0.01532
O5 0.36140 0.14180 0.06900 1.00000 0.02786
O6 0.72450 0.12270 0.19740 1.00000 0.01469
O7 0.24380 0.12290 0.29570 1.00000 0.01659
O8 0.60730 0.10680 0.42640 1.00000 0.02837
H11 0.48700 0.37200 0.05100 0.85000 0.06333
H21 0.51000 0.36400 0.42600 0.86000 0.06333
H22 0.53000 0.36700 0.32000 0.86000 0.06333
OW1 0.39320 0.34590 0.10220 0.85000 0.02292
OW2 0.59130 0.38290 0.39080 0.86000 0.05674
OW10 0.38800 0.39600 0.09900 0.15000 0.02280
OW20 0.58400 0.40900 0.39200 0.14000 0.05699
|