data_[Tl2Bi2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5178]
_cell_length_b [4.4617]
_cell_length_c [10.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlBiSe]
_chemical_formula_sum '[Tl2 Bi2 Se2]'
_cell_volume [207.0327]
_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  0.1970  0.7500  0.8845  1
  Bi  Bi1  2  0.3125  0.2500  0.5585  1
  Se  Se2  2  0.3663  0.7500  0.2068  1
]