data_[Cs12Tl12Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [11.8061]
_cell_length_b [15.3409]
_cell_length_c [8.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CsTlTe]
_chemical_formula_sum '[Cs12 Tl12 Te12]'
_cell_volume [1599.0607]
_cell_formula_units_Z [12]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cs  Cs0  4  0.2500  0.0002  0.6779  1.0
  Cs  Cs1  4  0.2500  0.2233  0.0219  1.0
  Cs  Cs2  4  0.2500  0.7086  0.5401  1.0
  Tl  Tl3  8  0.0031  0.6213  0.8675  1.0
  Tl  Tl4  4  0.0000  0.0000  0.0047  1.0
  Te  Te5  8  0.0018  0.6665  0.2468  1.0
  Te  Te6  4  0.2500  0.0139  0.2471  1.0
]