data_CaScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   21.21
_cell_angle_beta   21.21
_cell_angle_gamma   21.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCl2
_chemical_formula_sum   'Ca1 Sc1 Cl2'
_cell_volume   110.42
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.48  1.0
  Cl  Cl1  1  0.0  0.0  0.41  1.0
  Cl  Cl2  1  0.0  0.0  0.54  1.0

data_CaScCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   3.63
_cell_length_c   9.88
_cell_angle_alpha   90.0
_cell_angle_beta   102.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaScCl2
_chemical_formula_sum   'Ca2 Sc2 Cl4'
_cell_volume   220.85
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  -0.0  0.0  0.52  1.0
  Cl  Cl2  2  -0.0  0.0  0.46  1.0
  Cl  Cl3  2  -0.0  0.0  0.59  1.0

Ca Sc Cl Cl