data_AlPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPt3
_chemical_formula_sum   'Al1 Pt3'
_cell_volume   60.17
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.96  0.96  1.0
  Pt  Pt2  1  0.96  0.0  0.96  1.0
  Pt  Pt3  1  0.0  0.0  0.92  1.0

data_AlPt3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   125.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlPt3
_chemical_formula_sum   'Al2 Pt6'
_cell_volume   120.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Pt  Pt1  4  0.02  0.02  0.0  1.0
  Pt  Pt2  2  0.0  0.0  0.92  1.0

Al Pt Pt Pt
Al Pt Pt Pt 0 2 - o - 0 1 o - - 0 3 o o - 1 3 o + o 2 3 + o o 