data_[Tl3As1Se3]
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 [Pmm2]
_cell_length_a [5.2857]
_cell_length_b [9.3371]
_cell_length_c [16.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3AsSe3]
_chemical_formula_sum '[Tl3 As1 Se3]'
_cell_volume [833.4768]
_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  2  0.5000  0.2521  0.4472  1
  Tl  Tl1  1  0.0000  0.0000  0.4566  1
  As  As2  1  0.0000  0.5000  0.4793  1
  Se  Se3  2  0.0000  0.2982  0.5590  1
  Se  Se4  1  0.5000  0.0000  0.5517  1
]