data_ScPtCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   136.23
_cell_angle_beta   136.23
_cell_angle_gamma   63.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPtCl2
_chemical_formula_sum   'Sc1 Pt1 Cl2'
_cell_volume   72.39
_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  0.55  1.0
  Pt  Pt2  1  0.99  0.0  0.27  1.0
  Cl  Cl0  1  0.0  0.99  0.27  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_ScPtCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   121.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScPtCl2
_chemical_formula_sum   'Sc2 Pt2 Cl4'
_cell_volume   144.78
_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  0.45  0.0  0.45  1.0
  Pt  Pt1  2  0.22  0.5  0.72  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0
  Cl  Cl3  2  0.22  0.5  0.72  1.0

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