data_[Cs12Tl12As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0279]
_cell_length_b [14.4099]
_cell_length_c [17.7828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs3Tl3As2]
_chemical_formula_sum '[Cs12 Tl12 As8]'
_cell_volume [1288.3951]
_cell_formula_units_Z [4]
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  8  0.0000  0.0601  0.6017  1.0
  Cs  Cs1  4  0.0000  0.3690  0.7500  1.0
  Tl  Tl2  8  0.0000  0.3401  0.5348  1.0
  Tl  Tl3  4  0.0000  0.3438  0.2500  1.0
  As  As4  8  0.0000  0.2297  0.1147  1.0
]