data_BaTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   9.64
_cell_angle_alpha   20.44
_cell_angle_beta   20.44
_cell_angle_gamma   20.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Cl
_chemical_formula_sum   'Ba1 Ti2 Cl1'
_cell_volume   95.61
_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
  Ba  Ba0  1  0.0  0.0  0.23  1.0
  Ti  Ti2  1  0.0  0.0  0.21  1.0
  Ti  Ti3  1  0.0  0.0  0.71  1.0
  Cl  Cl1  1  0.0  0.0  0.61  1.0

data_BaTi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   3.42
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTi2Cl
_chemical_formula_sum   'Ba2 Ti4 Cl2'
_cell_volume   191.23
_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
  Ba  Ba0  2  0.0  0.0  0.77  1.0
  Ti  Ti1  2  0.0  0.0  0.29  1.0
  Ti  Ti2  2  0.0  0.0  0.79  1.0
  Cl  Cl3  2  0.0  0.0  0.39  1.0

Ba Ti Ti Cl
Ba Ti Ti Cl 0 1 o o o 2 3 o o o 