data_ESV

#**************************************************************************
#
# 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                   9.6860(0)
_cell_length_b                  12.2260(0)
_cell_length_c                  22.8360(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     0.2957    0.7500    0.8502
    O2    O     0.2484    0.9183    0.9190
    O3    O     0.4970    0.8856    0.8764
    O4    O     0.2966    0.9492    0.8068
    O5    O     0.6831    0.7500    0.5149
    O6    O     0.6848    0.9480    0.4702
    O7    O     0.4925    0.8921    0.5457
    O8    O     0.9625    0.4563    0.8735
    O9    O     0.7653    0.6003    0.8918
   O10    O     0.1628    0.7500    0.6783
   O11    O     0.1549    0.5425    0.7088
   O12    O     0.9584    0.2500    0.8408
   O13    O     0.3545    0.4011    0.7280
   O14    O     0.1231    0.3891    0.7881
    T1    Si    0.3342    0.8758    0.8630
    T2    Si    0.6522    0.8770    0.5279
    T3    Si    0.8839    0.5279    0.9223
    T4    Si    0.1453    0.8735    0.6548
    T5    Si    0.9744    0.1256    0.8186
    T6    Si    0.2325    0.4708    0.7580

