data_BEA

#**************************************************************************
#
# 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                  12.6320(0)
_cell_length_b                  12.6320(0)
_cell_length_c                  26.1860(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 41 2 2'
_symmetry_Int_Tables_number         91
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x,1/4+z'
'-x,-y,1/2+z'
'+y,-x,3/4+z'
'-x,+y,-z'
'+y,+x,3/4-z'
'+x,-y,1/2-z'
'-y,-x,1/4-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.8331    0.8389    0.0594
    O2    O     0.0000    0.8266    0.0000
    O3    O     0.0240    0.8499    0.0991
    O4    O     0.9540    0.6695    0.0621
    O5    O     0.8343    0.4990    0.0603
    O6    O     0.0000    0.5123    0.0000
    O7    O     0.0260    0.4894    0.0988
    O8    O     0.6418    0.8549    0.0987
    O9    O     0.7181    0.6688    0.0738
   O10    O     0.6658    0.8034    0.0019
   O11    O     0.6434    0.4838    0.1001
   O12    O     0.6662    0.5298    0.0029
   O13    O     0.4369    0.8404    0.0832
   O14    O     0.3280    0.6644    0.0733
   O15    O     0.2290    0.8469    0.0820
   O16    O     0.4388    0.4885    0.0814
   O17    O     0.2309    0.4809    0.0812
    T1    Si    0.9529    0.7960    0.0552
    T2    Si    0.9536    0.5429    0.0553
    T3    Si    0.7146    0.7921    0.0584
    T4    Si    0.7155    0.5451    0.0590
    T5    Si    0.3318    0.7884    0.0591
    T6    Si    0.3329    0.5409    0.0584
    T7    Si    0.5272    0.8594    0.1256
    T8    Si    0.5272    0.4728    0.1250
    T9    Si    0.1391    0.8609    0.1250

