data_Beta_B

#***********************************************************************************************
#
# CIF taken from the IZA-SC Database of Disordered Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, H. Gies und B. Marler
# 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                  17.896540
_cell_length_b                  17.920020
_cell_length_c                  14.328150
_cell_angle_alpha               90.000000
_cell_angle_beta               114.803000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,+y,1/2-z'
'-x,-y,-z'
'+x,-y,1/2+z'
'1/2+x,1/2+y,+z'
'1/2-x,1/2+y,1/2-z'
'1/2-x,1/2-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
 O10   O     0.53355    -0.08379    0.34288
 O11   O     0.6481     -0.01901    0.5053
 O12   O     0.5679      0.05877    0.33609
 O13   O     0.67468    -0.0442     0.34022
 O20   O     0.52172    -0.14542    0.50343
 O21   O     0.38767    -0.11893    0.33454
 O22   O     0.49034    -0.22518    0.33637
 O30   O     0.73217    -0.27927    0.36034
 O31   O     0.88292    -0.24602    0.38479
 O32   O     0.76334    -0.14756    0.30231
 O33   O     0.81946    -0.18012    0.49966
 O40   O     0.70644    -0.42162    0.384
 O41   O     0.58064    -0.32929    0.30322
 O51   O     0.83406    -0.38605    0.34599
 O52   O     0.95542    -0.33707    0.3036
 O60   O     0.76924    -0.52075    0.30078
 Si1   Si    0.60607    -0.02206    0.38112
 Si2   Si    0.48332    -0.14331    0.3793
 Si3   Si    0.79947    -0.21324    0.38677
 Si4   Si    0.67495    -0.3375     0.38698
 Si5   Si    0.91268    -0.33092    0.38275
 Si6   Si    0.79042    -0.45237    0.38137
 Si7   Si    0.5         0.11084    0.25
 Si8   Si    0.69528    -0.08286    0.25183
 Si9   Si    0.5        -0.27723    0.25

