data_KScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   24.71
_cell_angle_beta   24.71
_cell_angle_gamma   24.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScCl2
_chemical_formula_sum   'K1 Sc1 Cl2'
_cell_volume   95.1
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.39  1.0
  Cl  Cl0  1  0.0  0.0  0.94  1.0
  Cl  Cl1  1  0.0  0.0  0.83  1.0

data_KScCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.32
_cell_length_b   3.65
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   104.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KScCl2
_chemical_formula_sum   'K2 Sc2 Cl4'
_cell_volume   190.2
_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
  K  K0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  -0.0  0.0  0.61  1.0
  Cl  Cl2  2  -0.0  0.0  0.17  1.0
  Cl  Cl3  2  0.0  0.0  0.06  1.0

K Sc Cl Cl