/usr/share/avogadro/crystals/zeolites/MTT.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 60 61 | data_MTT
#**************************************************************************
#
# 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 5.2560(0)
_cell_length_b 22.0310(0)
_cell_length_c 11.3840(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 90.0000(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'P m m n'
_symmetry_Int_Tables_number 59
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,+z'
'1/2-x,1/2+y,-z'
'1/2+x,1/2-y,-z'
'1/2-x,1/2-y,-z'
'1/2+x,1/2+y,-z'
'+x,-y,+z'
'-x,+y,+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.0000 0.1739 0.8651
O2 O 0.7500 0.2500 0.0000
O3 O 0.0000 0.1587 0.0938
O4 O 0.7500 0.1385 0.6775
O5 O 0.0000 0.2418 0.6750
O6 O 0.0000 0.0597 0.2225
O7 O 0.7500 0.1561 0.2938
O8 O 0.5000 0.1751 0.4903
O9 O 0.5000 0.0596 0.5488
O10 O 0.2500 0.0000 0.3856
T1 Si 0.0000 0.2083 0.9899
T2 Si 0.0000 0.1733 0.7237
T3 Si 0.0000 0.1328 0.2259
T4 Si 0.5000 0.1864 0.3506
T5 Si 0.5000 0.1280 0.5984
T6 Si 0.5000 0.0000 0.4671
T7 Si 0.0000 0.0000 0.3041
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