data_ScSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSeCl2
_chemical_formula_sum   'Sc1 Se1 Cl2'
_cell_volume   106.45
_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  Sc2  1  0.0  0.0  0.43  1.0
  Se  Se3  1  0.93  0.93  0.71  1.0
  Cl  Cl0  1  0.0  0.0  0.72  1.0
  Cl  Cl1  1  0.93  0.93  0.08  1.0

data_ScSeCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSeCl2
_chemical_formula_sum   'Sc2 Se2 Cl4'
_cell_volume   212.91
_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  0.43  1.0
  Se  Se1  2  0.43  0.5  0.71  1.0
  Cl  Cl2  2  0.0  0.0  0.72  1.0
  Cl  Cl3  2  0.43  0.5  0.08  1.0

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