data_PtAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtAu3
_chemical_formula_sum   'Pt2 Au6'
_cell_volume   139.84
_cell_formula_units_Z   2
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
  Pt  Pt6  1  0.94  0.54  0.21  1.0
  Pt  Pt7  1  0.94  0.46  0.64  1.0
  Au  Au0  1  0.48  0.0  0.64  1.0
  Au  Au1  1  0.94  0.57  0.64  1.0
  Au  Au2  1  0.48  1.0  0.21  1.0
  Au  Au3  1  0.4  0.0  0.64  1.0
  Au  Au4  1  0.94  0.43  0.21  1.0
  Au  Au5  1  0.4  1.0  0.21  1.0

data_PtAu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.86
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   118.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PtAu3
_chemical_formula_sum   'Pt2 Au6'
_cell_volume   139.84
_cell_formula_units_Z   2
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
  Pt  Pt0  2  0.21  0.5  0.46  1.0
  Au  Au1  2  0.21  0.04  0.0  1.0
  Au  Au2  2  0.21  0.5  0.57  1.0
  Au  Au3  2  0.21  0.96  0.0  1.0

Pt Pt Au Au Au Au Au Au