data_AFR

#**************************************************************************
#
# 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                  22.3050(0)
_cell_length_b                  13.5670(0)
_cell_length_c                   6.9720(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 m m n'
_symmetry_Int_Tables_number         59
_space_group.IT_coordinate_system_code  '2'
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,+y,+z'
'+x,1/2-y,+z'
'1/2-x,1/2-y,+z'
'-x,-y,-z'
'1/2+x,-y,-z'
'-x,1/2+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     0.1485    0.1237    0.3146
    O2    O     0.0308    0.1123    0.3118
    O3    O     0.0909    0.0646    0.6227
    O4    O     0.0845    0.2500    0.5139
    O5    O     0.1476    0.0684    0.9533
    O6    O     0.1775    0.2500    0.0439
    O7    O     0.2500    0.1033    0.1271
    O8    O     0.9708    0.2500    0.1287
    O9    O     0.0342    0.1204    0.9353
   O10    O     0.9354    0.0653    0.1106
    T1    Si    0.0887    0.1376    0.4408
    T2    Si    0.1809    0.1364    0.1098
    T3    Si    0.9928    0.1371    0.1216
    T4    Si    0.0844    0.0471    0.8501

