/usr/share/avogadro/crystals/zeolites/HEU.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 | data_HEU
#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
# All data on this site have been placed in the public domain.
# If you use this work in a scientific publication, you are obligated to
# cite its origin.
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************
_cell_length_a 17.5230(0)
_cell_length_b 17.6440(0)
_cell_length_c 7.4010(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 116.1040(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,+z'
'1/2+x,1/2-y,+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.0830 0.1625 0.0651
O2 O 0.2354 0.1039 0.2626
O3 O 0.1875 0.1572 0.8968
O4 O 0.2176 0.2507 0.1974
O5 O 0.1245 0.3665 0.4113
O6 O 0.1969 0.5000 0.4560
O7 O 0.2697 0.3799 0.3898
O8 O 0.1212 0.2303 0.5521
O9 O 0.0000 0.3280 0.5000
O10 O 0.0099 0.2678 0.1866
T1 Si 0.1809 0.1686 0.1054
T2 Si 0.2140 0.4107 0.4988
T3 Si 0.2053 0.1893 0.7155
T4 Si 0.0641 0.2981 0.4128
T5 Si 0.0000 0.2151 0.0000
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