data_ScAl2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   129.87
_cell_angle_beta   129.87
_cell_angle_gamma   73.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Pt
_chemical_formula_sum   'Sc1 Al2 Pt1'
_cell_volume   66.62
_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
  Sc  Sc3  1  0.0  0.0  0.9  1.0
  Al  Al0  1  0.0  0.07  0.95  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.07  0.0  0.95  1.0

data_ScAl2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   4.88
_cell_angle_alpha   115.06
_cell_angle_beta   115.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Pt
_chemical_formula_sum   'Sc1 Al2 Pt1'
_cell_volume   66.62
_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
  Sc  Sc0  1  0.9  0.9  0.9  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.89  0.95  0.89  1.0
  Pt  Pt3  1  0.95  0.89  0.89  1.0

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