data_[Tl4Au4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.6823]
_cell_length_b [4.6925]
_cell_length_c [18.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlAuSe]
_chemical_formula_sum '[Tl4 Au4 Se4]'
_cell_volume [1198.8536]
_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  0.0901  0.5000  0.4068  1
  Tl  Tl1  2  0.2976  0.0000  0.4422  1
  Au  Au2  2  0.0696  0.0000  0.5277  1
  Au  Au3  2  0.1620  0.5000  0.5867  1
  Se  Se4  2  0.2220  0.0000  0.6034  1
  Se  Se5  2  0.4435  0.5000  0.4331  1
]