data_PCR

#**************************************************************************
#
# 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                  20.1437
_cell_length_b                  14.0723
_cell_length_c                  12.5223
_cell_angle_alpha               90.0000
_cell_angle_beta               115.6510
_cell_angle_gamma               90.0000

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,+z'
'1/2+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
    O1    O      0.8270    0.9062    0.7450
    O2    O      0.8688    0.7309    0.7283
    O3    O      0.8437    0.7810    0.9090
    O4    O      0.7332    0.7644    0.6981
    O5    O      0.3932    0.2456    0.1352
    O6    O      0.3974    0.0928    0.2578
    O7    O      0.4064    0.2616    0.3527
    O8    O      0.5167    0.1982    0.3153
    O9    O      0.1739    0.9073    0.9497
   O10    O      0.2500    0.7500    0.0000
   O11    O      0.1739    0.9066    0.6445
   O12    O      0.1378    0.7735    0.4797
   O13    O      0.1345    0.5937    0.4169
   O14    O      0.7056    0.0000    0.3159
   O15    O      0.7567    0.0000    0.1543
   O16    O      0.7933    0.5000    0.2868
   O17    O      0.7457    0.5000    0.4521
   O18    O      0.7963    0.5000    0.0782
   T1     Si	 0.8180    0.7956    0.7692
   T2     Si	 0.4285    0.1990    0.2654
   T3     Si	 0.1719    0.7958    0.9765
   T4     Si	 0.1603    0.7947    0.6174
   T5     Si	 0.1052    0.6993    0.3713
   T6     Si	 0.7788    0.0000    0.2942
   T7     Si	 0.2213    0.0000    0.3114
   T8     Si	 0.3455    0.0000    0.2193
   T9     Si	 0.2223    0.0000    0.9559
  T10     Si	 0.3181    0.0000    0.5767

