data_BaTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.17
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCl2
_chemical_formula_sum   'Ba1 Ti1 Cl2'
_cell_volume   103.6
_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  0.92  0.0  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.09  0.88  1.0
  Cl  Cl2  1  0.0  0.09  0.58  1.0

data_BaTiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.17
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCl2
_chemical_formula_sum   'Ba1 Ti1 Cl2'
_cell_volume   103.6
_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  0.92  0.0  0.23  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.09  0.58  1.0
  Cl  Cl3  1  0.0  0.09  0.88  1.0

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