data_Al2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   3.24
_cell_angle_alpha   96.81
_cell_angle_beta   96.81
_cell_angle_gamma   103.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PtSe
_chemical_formula_sum   'Al2 Pt1 Se1'
_cell_volume   66.58
_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  0.12  0.17  0.59  1.0
  Al  Al1  1  0.12  0.83  0.59  1.0
  Pt  Pt2  1  0.87  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Al2PtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   103.73
_cell_angle_beta   96.81
_cell_angle_gamma   96.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PtSe
_chemical_formula_sum   'Al2 Pt1 Se1'
_cell_volume   66.58
_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  0.59  0.12  0.17  1.0
  Al  Al1  1  0.59  0.12  0.83  1.0
  Pt  Pt2  1  -0.0  0.87  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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