data_TlGaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   147.59
_cell_angle_beta   147.59
_cell_angle_gamma   46.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaAu
_chemical_formula_sum   'Tl1 Ga1 Au1'
_cell_volume   69.71
_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  Tl2  1  0.0  0.0  0.87  1.0
  Ga  Ga1  1  0.0  0.0  0.28  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0

data_TlGaAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   113.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlGaAu
_chemical_formula_sum   'Tl2 Ga2 Au2'
_cell_volume   139.42
_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  0.37  0.5  0.87  1.0
  Ga  Ga1  2  0.28  0.0  0.28  1.0
  Au  Au2  2  0.32  0.0  0.32  1.0

Tl Ga Au