data_TiGaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   143.53
_cell_angle_beta   130.39
_cell_angle_gamma   63.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaAu
_chemical_formula_sum   'Ti1 Ga1 Au1'
_cell_volume   50.81
_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
  Ti  Ti2  1  0.0  0.0  0.73  1.0
  Ga  Ga1  1  0.0  0.0  0.53  1.0
  Au  Au0  1  0.0  0.0  0.25  1.0

data_TiGaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.06
_cell_length_c   4.84
_cell_angle_alpha   114.8
_cell_angle_beta   108.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaAu
_chemical_formula_sum   'Ti1 Ga1 Au1'
_cell_volume   50.81
_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
  Ti  Ti0  1  0.0  0.73  0.73  1.0
  Ga  Ga1  1  0.0  0.53  0.53  1.0
  Au  Au2  1  0.0  0.25  0.25  1.0

Ti Ga Au
Ti Ga Au 0 1 o o o 1 2 o o o 