data_Sc2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   132.41
_cell_angle_beta   132.41
_cell_angle_gamma   69.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiCl
_chemical_formula_sum   'Sc2 Ti1 Cl1'
_cell_volume   85.7
_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  Sc1  1  0.19  0.0  0.23  1.0
  Sc  Sc2  1  0.0  0.19  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.46  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sc2TiCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   124.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TiCl
_chemical_formula_sum   'Sc4 Ti2 Cl2'
_cell_volume   171.41
_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  4  0.4  0.4  0.04  1.0
  Ti  Ti1  2  0.0  0.0  0.46  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Sc Sc Ti Cl