data_ScIn2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   137.96
_cell_angle_beta   129.35
_cell_angle_gamma   67.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Pt
_chemical_formula_sum   'Sc1 In2 Pt1'
_cell_volume   82.48
_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  0.58  1.0
  In  In0  1  0.0  0.33  0.5  1.0
  In  In1  1  0.0  0.0  0.39  1.0
  Pt  Pt2  1  0.0  0.33  0.09  1.0

data_ScIn2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.66
_cell_length_c   5.45
_cell_angle_alpha   115.32
_cell_angle_beta   111.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Pt
_chemical_formula_sum   'Sc1 In2 Pt1'
_cell_volume   82.48
_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  0.42  0.42  0.42  1.0
  In  In1  1  0.5  0.83  0.83  1.0
  In  In2  1  0.61  0.61  0.61  1.0
  Pt  Pt3  1  0.91  0.24  0.24  1.0

Sc In In Pt
Sc In In Pt 0 2 o o o 0 3 o o + 1 2 o o o 