data_TlAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.04
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAu2Se
_chemical_formula_sum   'Tl1 Au2 Se1'
_cell_volume   90.27
_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  Tl3  1  0.45  0.02  0.88  1.0
  Au  Au0  1  0.0  0.0  0.28  1.0
  Au  Au1  1  0.45  0.02  0.82  1.0
  Se  Se2  1  0.0  0.0  0.54  1.0

data_TlAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.04
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAu2Se
_chemical_formula_sum   'Tl1 Au2 Se1'
_cell_volume   90.27
_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  1  0.45  0.02  0.88  1.0
  Au  Au1  1  0.0  0.0  0.28  1.0
  Au  Au2  1  0.45  0.02  0.82  1.0
  Se  Se3  1  0.0  0.0  0.54  1.0

Tl Au Au Se
Tl Au Au Se 0 2 o o o 1 3 o o o 