data_[Tl8Sn12As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4798]
_cell_length_b [10.4798]
_cell_length_c [7.2079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Tl4Sn6As]
_chemical_formula_sum '[Tl8 Sn12 As2]'
_cell_volume [685.5640]
_cell_formula_units_Z [2]
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
[
  Tl  Tl0  6  0.1527  0.3054  0.4464  1
  Tl  Tl1  2  0.3333  0.6667  0.7077  1
  Sn  Sn2  6  0.0610  0.5305  0.1441  1
  Sn  Sn3  6  0.1837  0.3674  0.8930  1
  As  As4  2  0.3333  0.6667  0.3187  1
]