data_AlPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   116.81
_cell_angle_beta   116.81
_cell_angle_gamma   116.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPt3
_chemical_formula_sum   'Al1 Pt3'
_cell_volume   62.15
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.53  0.93  1.0
  Pt  Pt2  1  0.81  0.73  0.93  1.0
  Pt  Pt3  1  0.19  0.73  0.93  1.0

data_AlPt3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   116.81
_cell_angle_beta   100.42
_cell_angle_gamma   100.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPt3
_chemical_formula_sum   'Al1 Pt3'
_cell_volume   62.15
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.93  0.13  0.2  1.0
  Pt  Pt2  1  0.93  0.74  0.2  1.0
  Pt  Pt3  1  0.93  0.93  0.4  1.0

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