data_[Tl12Sn4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8907]
_cell_length_b [13.4290]
_cell_length_c [8.3056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SnSe3]
_chemical_formula_sum '[Tl12 Sn4 Se12]'
_cell_volume [977.6561]
_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  4  0.0000  0.1744  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2420  0.0000  1.0
  Tl  Tl2  4  0.1143  0.5000  0.3716  1.0
  Sn  Sn3  4  0.1845  0.0000  0.1399  1.0
  Se  Se4  8  0.1829  0.3379  0.7194  1.0
  Se  Se5  4  0.1059  0.0000  0.7944  1.0
]