data_Ga3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Au
_chemical_formula_sum   'Ga12 Au4'
_cell_volume   300.38
_cell_formula_units_Z   4
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  Ga4  1  0.41  0.76  0.27  1.0
  Ga  Ga5  1  0.41  0.76  0.0  1.0
  Ga  Ga6  1  0.59  0.76  0.27  1.0
  Ga  Ga7  1  0.19  0.0  0.27  1.0
  Ga  Ga8  1  0.19  0.0  0.0  1.0
  Ga  Ga9  1  0.59  0.76  0.0  1.0
  Ga  Ga10  1  0.64  0.62  0.41  1.0
  Ga  Ga11  1  0.55  0.89  0.14  1.0
  Ga  Ga12  1  0.36  0.62  0.41  1.0
  Ga  Ga13  1  0.0  0.79  0.41  1.0
  Ga  Ga14  1  0.19  0.73  0.14  1.0
  Ga  Ga15  1  0.82  0.89  0.14  1.0
  Au  Au0  1  0.0  0.0  0.27  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.19  0.84  0.41  1.0
  Au  Au3  1  0.0  0.68  0.14  1.0

data_Ga3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Au
_chemical_formula_sum   'Ga12 Au4'
_cell_volume   300.38
_cell_formula_units_Z   4
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  0.79  0.41  1.0
  Ga  Ga1  1  0.19  0.0  0.0  1.0
  Ga  Ga2  1  0.19  0.0  0.27  1.0
  Ga  Ga3  1  0.19  0.73  0.14  1.0
  Ga  Ga4  1  0.36  0.62  0.41  1.0
  Ga  Ga5  1  0.41  0.76  0.0  1.0
  Ga  Ga6  1  0.41  0.76  0.27  1.0
  Ga  Ga7  1  0.55  0.89  0.14  1.0
  Ga  Ga8  1  0.59  0.76  0.0  1.0
  Ga  Ga9  1  0.59  0.76  0.27  1.0
  Ga  Ga10  1  0.64  0.62  0.41  1.0
  Ga  Ga11  1  0.82  0.89  0.14  1.0
  Au  Au12  1  0.0  0.0  0.0  1.0
  Au  Au13  1  0.0  0.0  0.27  1.0
  Au  Au14  1  0.0  0.68  0.14  1.0
  Au  Au15  1  0.19  0.84  0.41  1.0

Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Au Au Au Au
Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Au Au Au Au 0 8 o o o 0 7 o o o 0 2 o o o 1 5 o o o 1 7 o o o 2 6 o o o 2 7 o o o 2 11 o o o 3 12 o o o 4 13 o o o 5 7 o o o 5 11 o o o 6 8 o o o 7 11 o o o 9 14 o o o 10 15 o o o 11 13 + + o 11 12 + + o 