data_[Tl4As4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.0794]
_cell_length_b [3.9761]
_cell_length_c [12.6843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlAsSe2]
_chemical_formula_sum '[Tl4 As4 Se8]'
_cell_volume [441.6374]
_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  2  0.0652  0.7391  0.3591  1.0
  Tl  Tl1  2  0.3321  0.2474  0.8569  1.0
  As  As2  2  0.1680  0.7482  0.0913  1.0
  As  As3  2  0.4074  0.2347  0.5947  1.0
  Se  Se4  2  0.0654  0.7469  0.8942  1.0
  Se  Se5  2  0.2157  0.7447  0.6091  1.0
  Se  Se6  2  0.3635  0.2471  0.1138  1.0
  Se  Se7  2  0.3642  0.2437  0.3971  1.0
]