data_ScRe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53
_cell_length_b   9.53
_cell_length_c   9.53
_cell_angle_alpha   17.04
_cell_angle_beta   17.04
_cell_angle_gamma   17.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Pt
_chemical_formula_sum   'Sc1 Re2 Pt1'
_cell_volume   64.89
_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
  Re  Re1  1  0.0  0.0  0.96  1.0
  Re  Re2  1  0.0  0.0  0.21  1.0
  Pt  Pt0  1  0.0  0.0  0.09  1.0

data_ScRe2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   2.82
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   99.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScRe2Pt
_chemical_formula_sum   'Sc2 Re4 Pt2'
_cell_volume   129.78
_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
  Re  Re1  2  -0.0  0.0  0.79  1.0
  Re  Re2  2  -0.0  0.0  0.04  1.0
  Pt  Pt3  2  -0.0  0.0  0.91  1.0

Sc Re Re Pt
Sc Re Re Pt 0 1 o o - 0 3 o o o 2 3 o o o 