data_ScAl2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   121.25
_cell_angle_beta   121.25
_cell_angle_gamma   87.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Pt
_chemical_formula_sum   'Sc1 Al2 Pt1'
_cell_volume   65.29
_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  0.0  1.0
  Al  Al0  1  0.23  0.0  0.64  1.0
  Al  Al1  1  0.0  0.23  0.64  1.0
  Pt  Pt2  1  0.0  0.0  0.28  1.0

data_ScAl2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   133.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAl2Pt
_chemical_formula_sum   'Sc2 Al4 Pt2'
_cell_volume   130.59
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.38  0.38  0.41  1.0
  Pt  Pt2  2  0.0  0.0  0.28  1.0

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