data_[Tl6In2Se8]
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 [Pmn2_1]
_cell_length_a [11.1539]
_cell_length_b [6.9567]
_cell_length_c [6.8578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3InSe4]
_chemical_formula_sum '[Tl6 In2 Se8]'
_cell_volume [532.1247]
_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  4  0.2495  0.7163  0.0323  1.0
  Tl  Tl1  2  0.0000  0.7670  0.5442  1.0
  In  In2  2  0.0000  0.1914  0.0003  1.0
  Se  Se3  4  0.2131  0.3073  0.1091  1.0
  Se  Se4  2  0.0000  0.2334  0.6171  1.0
  Se  Se5  2  0.0000  0.8187  0.0709  1.0
]