data_[Tl12Sn4Te16]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6368]
_cell_length_b [12.2678]
_cell_length_c [10.3512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl3SnTe4]
_chemical_formula_sum '[Tl12 Sn4 Te16]'
_cell_volume [1223.7336]
_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
[
  Tl  Tl0  8  0.0896  0.0665  0.3061  1
  Tl  Tl1  4  0.0722  0.7500  0.1355  1
  Sn  Sn2  4  0.2057  0.7500  0.5267  1
  Te  Te3  8  0.1464  0.0607  0.9584  1
  Te  Te4  4  0.0627  0.2500  0.5764  1
  Te  Te5  4  0.1610  0.7500  0.7931  1
]