data_CGS

#**************************************************************************
#
# 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                   8.4440(0)
_cell_length_b                  14.0830(0)
_cell_length_c                  15.9290(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 n m a'
_symmetry_Int_Tables_number         62
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,1/2+z'
'+x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2-z'
'-x,1/2+y,-z'
'1/2+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     0.8839    0.2500    0.1674
    O2    O     0.7298    0.1283    0.0727
    O3    O     0.9750    0.0715    0.1615
    O4    O     0.7086    0.1173    0.2370
    O5    O     0.5601    0.3873    0.9350
    O6    O     0.4330    0.4270    0.0815
    O7    O     0.5008    0.2500    0.0424
    O8    O     0.0352    0.5335    0.2942
    O9    O     0.2330    0.5330    0.1664
    T1    Si    0.8245    0.1417    0.1596
    T2    Si    0.5558    0.3589    0.0329
    T3    Si    0.1128    0.4695    0.2212
    T4    Si    0.4104    0.9734    0.1296

