data_CaTiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   6.9
_cell_length_c   3.32
_cell_angle_alpha   81.41
_cell_angle_beta   71.44
_cell_angle_gamma   27.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCl
_chemical_formula_sum   'Ca1 Ti1 Cl1'
_cell_volume   67.86
_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  0.85  0.76  0.09  1.0
  Ti  Ti2  1  0.85  0.76  0.25  1.0
  Cl  Cl1  1  0.85  0.76  0.96  1.0

data_CaTiCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.7
_cell_length_b   13.29
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   123.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiCl
_chemical_formula_sum   'Ca2 Ti2 Cl2'
_cell_volume   135.72
_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  0.35  0.5  0.94  1.0
  Ti  Ti1  2  0.35  0.5  0.1  1.0
  Cl  Cl2  2  0.35  0.5  0.81  1.0

Ca Ti Cl