data_TlAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAuSe2
_chemical_formula_sum   'Tl1 Au1 Se2'
_cell_volume   93.99
_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  0.83  0.83  0.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.83  0.47  1.0
  Se  Se2  1  0.83  0.0  0.47  1.0

data_TlAuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlAuSe2
_chemical_formula_sum   'Tl2 Au2 Se4'
_cell_volume   187.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.33  0.5  0.0  1.0
  Au  Au1  2  0.0  0.0  0.0  1.0
  Se  Se2  4  0.41  0.41  0.47  1.0

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