data_GaCoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   144.9
_cell_angle_beta   129.61
_cell_angle_gamma   62.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCoAu2
_chemical_formula_sum   'Ga1 Co1 Au2'
_cell_volume   64.16
_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  0.5  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.59  0.0  0.25  1.0
  Au  Au1  1  0.0  0.24  0.25  1.0

data_GaCoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.49
_cell_length_c   5.27
_cell_angle_alpha   115.2
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCoAu2
_chemical_formula_sum   'Ga1 Co1 Au2'
_cell_volume   64.16
_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  Ga0  1  0.0  0.5  0.5  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.25  0.66  1.0
  Au  Au3  1  0.76  0.0  0.0  1.0

Ga Co Au Au
Ga Co Au Au 0 2 - o o 1 3 o o o 