data_ScReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   7.87
_cell_angle_alpha   157.39
_cell_angle_beta   151.96
_cell_angle_gamma   36.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReCl2
_chemical_formula_sum   'Sc1 Re1 Cl2'
_cell_volume   87.86
_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  0.24  1.0
  Re  Re2  1  0.0  0.91  0.62  1.0
  Cl  Cl0  1  0.54  0.0  0.05  1.0
  Cl  Cl1  1  0.0  0.0  0.04  1.0

data_ScReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.81
_cell_length_c   7.87
_cell_angle_alpha   104.02
_cell_angle_beta   101.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReCl2
_chemical_formula_sum   'Sc1 Re1 Cl2'
_cell_volume   87.86
_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  0.24  0.24  1.0
  Re  Re1  1  0.09  0.72  0.72  1.0
  Cl  Cl2  1  0.0  0.04  0.04  1.0
  Cl  Cl3  1  0.0  0.05  0.51  1.0

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