data_[Tl1In2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3360]
_cell_length_b [3.8834]
_cell_length_c [6.3028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlIn2Se]
_chemical_formula_sum '[Tl1 In2 Se1]'
_cell_volume [119.4707]
_cell_formula_units_Z [1]
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  1  0.6213  0.5000  0.3567  1.0
  In  In1  1  0.3275  0.5000  0.7943  1.0
  In  In2  1  0.8927  0.0000  0.9229  1.0
  Se  Se3  1  0.1585  0.0000  0.4261  1.0
]