data_TlInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.6
_cell_angle_alpha   103.43
_cell_angle_beta   103.43
_cell_angle_gamma   42.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInAu2
_chemical_formula_sum   'Tl1 In1 Au2'
_cell_volume   93.89
_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  0.68  0.0  0.17  1.0
  In  In2  1  0.07  0.0  0.09  1.0
  Au  Au0  1  0.97  0.0  0.3  1.0
  Au  Au1  1  0.36  0.0  0.99  1.0

data_TlInAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.06
_cell_length_c   5.6
_cell_angle_alpha   103.43
_cell_angle_beta   90.0
_cell_angle_gamma   111.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInAu2
_chemical_formula_sum   'Tl1 In1 Au2'
_cell_volume   93.89
_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  0.0  0.32  0.83  1.0
  In  In1  1  0.0  0.93  0.91  1.0
  Au  Au2  1  0.0  0.03  0.7  1.0
  Au  Au3  1  0.0  0.64  0.01  1.0

Tl In Au Au
Tl In Au Au 0 3 o o - 0 2 o o o 1 2 - o o 1 3 o o - 