data_ETR

#**************************************************************************
#
# 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/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************

_cell_length_a                  20.6340(0)
_cell_length_b                  20.6340(0)
_cell_length_c                   8.4260(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number         186
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,1/2+z'
'+y,-x+y,1/2+z'
'+x-y,+x,1/2+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.7345    0.0750    0.8383
    O2    O     0.8326    0.1674    0.0470
    O3    O     0.6969    0.1479    0.0370
    O4    O     0.7154    0.0390    0.1408
    O5    O     0.7238    0.2762    0.1582
    O6    O     0.5854    0.1708    0.1019
    O7    O     0.6611    0.1553    0.3351
    O8    O     0.5827    0.9209    0.0844
    O9    O     0.5988    0.0099    0.3195
   O10    O     0.5353    0.0707    0.4887
    T1    Si    0.7457    0.1073    0.0165
    T2    Si    0.6668    0.1872    0.1581
    T3    Si    0.6396    0.9739    0.2199
    T4    Si    0.6137    0.0787    0.4335

