data_GaAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   116.83
_cell_angle_beta   116.83
_cell_angle_gamma   116.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAu3
_chemical_formula_sum   'Ga1 Au3'
_cell_volume   72.15
_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
  Au  Au0  1  0.0  0.67  0.98  1.0
  Au  Au1  1  0.31  0.67  0.98  1.0
  Au  Au2  1  0.69  0.67  0.98  1.0

data_GaAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   116.83
_cell_angle_beta   100.38
_cell_angle_gamma   100.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAu3
_chemical_formula_sum   'Ga1 Au3'
_cell_volume   72.15
_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  0.0  0.0  1.0
  Au  Au1  1  0.98  0.29  0.31  1.0
  Au  Au2  1  0.98  0.67  0.31  1.0
  Au  Au3  1  0.98  0.98  0.31  1.0

Ga Au Au Au