data_ScTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   145.07
_cell_angle_beta   145.07
_cell_angle_gamma   50.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Cl
_chemical_formula_sum   'Sc1 Ti2 Cl1'
_cell_volume   75.19
_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  0.0  0.0  0.55  1.0
  Ti  Ti2  1  0.84  0.0  0.78  1.0
  Ti  Ti3  1  0.0  0.84  0.78  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ScTi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   115.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Cl
_chemical_formula_sum   'Sc2 Ti4 Cl2'
_cell_volume   150.38
_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  0.05  0.5  0.55  1.0
  Ti  Ti1  4  0.36  0.42  0.94  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Sc Ti Ti Cl