data_Sc5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Pt3
_chemical_formula_sum   'Sc5 Pt3'
_cell_volume   155.02
_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
  Sc  Sc4  1  0.75  0.59  0.0  1.0
  Sc  Sc5  1  0.75  0.41  0.0  1.0
  Sc  Sc6  1  0.02  0.0  0.3  1.0
  Sc  Sc7  1  0.98  0.0  0.3  1.0
  Pt  Pt0  1  0.5  0.0  0.0  1.0
  Pt  Pt1  1  0.5  0.08  0.3  1.0
  Pt  Pt2  1  0.5  0.92  0.3  1.0

data_Sc5Pt3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   107.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Pt3
_chemical_formula_sum   'Sc5 Pt3'
_cell_volume   155.02
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.75  0.41  1.0
  Sc  Sc2  1  0.0  0.75  0.59  1.0
  Sc  Sc3  1  0.3  0.02  0.0  1.0
  Sc  Sc4  1  0.3  0.98  0.0  1.0
  Pt  Pt5  1  0.0  0.5  0.0  1.0
  Pt  Pt6  1  0.3  0.5  0.08  1.0
  Pt  Pt7  1  0.3  0.5  0.92  1.0

Sc Sc Sc Sc Sc Pt Pt Pt
Sc Sc Sc Sc Sc Pt Pt Pt 0 4 - o o 0 3 o o o 1 2 o o o 3 4 - o o 5 6 o o o 5 7 o - o 6 7 o - o 