data_[Tl3Au1Se2]
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 [Pmm2]
_cell_length_a [4.5711]
_cell_length_b [7.0164]
_cell_length_c [18.3889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3AuSe2]
_chemical_formula_sum '[Tl3 Au1 Se2]'
_cell_volume [589.7808]
_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  0.0000  0.2559  0.4057  1
  Tl  Tl1  1  0.0000  0.0000  0.5860  1
  Au  Au2  1  0.5000  0.5000  0.5900  1
  Se  Se3  1  0.0000  0.5000  0.5491  1
  Se  Se4  1  0.5000  0.0000  0.4635  1
]