data_[Tl2Sn4As2Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0194]
_cell_length_b [4.1991]
_cell_length_c [10.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSn2AsSe]
_chemical_formula_sum '[Tl2 Sn4 As2 Se2]'
_cell_volume [299.3828]
_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  2  0.0063  0.2500  0.2318  1.0
  Sn  Sn1  2  0.3566  0.7500  0.1083  1.0
  Sn  Sn2  2  0.4642  0.7500  0.6607  1.0
  As  As3  2  0.2568  0.2500  0.9400  1.0
  Se  Se4  2  0.2649  0.2500  0.5314  1.0
]