data_GaCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Au
_chemical_formula_sum   'Ga1 Cu2 Au1'
_cell_volume   57.95
_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
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.96  0.0  0.56  1.0
  Cu  Cu2  1  0.96  0.0  0.71  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0

data_GaCu2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GaCu2Au
_chemical_formula_sum   'Ga1 Cu2 Au1'
_cell_volume   57.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.96  0.0  0.56  1.0
  Cu  Cu2  1  0.96  0.0  0.71  1.0
  Au  Au3  1  0.0  0.0  0.64  1.0

Ga Cu Cu Au
Ga Cu Cu Au 0 2 - o - 1 3 + o o 2 3 + o o 