data_MRE

#**************************************************************************
#
# 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                   8.2570(0)
_cell_length_b                  14.5620(0)
_cell_length_c                  20.3140(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     'I m m a'
_symmetry_Int_Tables_number         74
_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,1/2+y,-z'
'1/2-x,+y,1/2-z'
'+x,-y,-z'
'1/2+x,1/2-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'
'+x,1/2-y,+z'
'1/2+x,-y,1/2+z'
'-x,+y,+z'
'1/2-x,1/2+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     0.5000    0.7500    0.0119
    O2    O     0.0000    0.7500    0.1502
    O3    O     0.5000    0.9674    0.1698
    O4    O     0.0000    0.9133    0.9539
    O5    O     0.1942    0.7500    0.0476
    O6    O     0.2765    0.8400    0.1546
    O7    O     0.2500    0.9615    0.2500
    O8    O     0.2102    0.0126    0.1279
    O9    O     0.2543    0.0000    0.0000
   O10    O     0.2875    0.8402    0.9414
    T1    Si    0.3098    0.9448    0.1756
    T2    Si    0.1884    0.9355    0.9414
    T3    Si    0.3159    0.7500    0.9857
    T4    Si    0.1863    0.7500    0.1268

