data_MRT

#**************************************************************************
#
# 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    13.6207
_cell_length_b     7.5466
_cell_length_c    13.6219
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume   1400.198

_symmetry_space_group_name_H-M  'Pmma'
_symmetry_Int_Tables_number         51
_symmetry_cell_setting             orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-X,Y,-Z
-X+1/2,Y,Z
X+1/2,Y,-Z
-X,-Y,-Z
X,-Y,Z
X+1/2,-Y,-Z
-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
Si1  Si   0.63760   0.29603   0.22456 
Si2  Si   0.97873   0.29560   0.61113 
Si3  Si   0.63443   0.00000   0.71998 
Si4  Si   0.52559   0.00000   0.11512 
O1   O    0.75000   0.23699   0.24096 
O2   O    0.57778   0.27319   0.32564 
O3   O    0.58882   0.17414   0.14077 
O4   O    0.63414   0.50000   0.19019 
O5   O    0.00000   0.23394   0.50000 
O6   O    0.89340   0.17420   0.65767 
O7   O    0.94494   0.50000   0.61206 
O8   O    0.57423   0.00000   0.82168 
O9   O    0.75000   0.00000   0.74428 
O10  O    0.50000   0.00000   0.00000 
