data_CuPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPt3
_chemical_formula_sum   'Cu2 Pt6'
_cell_volume   118.99
_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
  Cu  Cu0  1  0.0  0.17  0.14  1.0
  Cu  Cu1  1  0.74  0.58  0.43  1.0
  Pt  Pt2  1  0.61  0.97  0.43  1.0
  Pt  Pt3  1  0.0  0.56  0.43  1.0
  Pt  Pt4  1  0.35  0.78  0.14  1.0
  Pt  Pt5  1  0.39  0.97  0.43  1.0
  Pt  Pt6  1  0.74  0.18  0.14  1.0
  Pt  Pt7  1  0.13  0.78  0.14  1.0

data_CuPt3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.57
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuPt3
_chemical_formula_sum   'Cu2 Pt6'
_cell_volume   118.99
_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
  Cu  Cu0  2  0.14  0.37  0.21  1.0
  Pt  Pt1  2  0.14  0.02  0.59  1.0
  Pt  Pt2  2  0.14  0.24  0.59  1.0
  Pt  Pt3  2  0.14  0.63  0.19  1.0

Cu Cu Pt Pt Pt Pt Pt Pt
Cu Cu Pt Pt Pt Pt Pt Pt 0 6 - o o 1 3 + o o 2 5 o o o 2 6 o + o 3 7 o o o 4 7 o o o 