data_Ca2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.45
_cell_angle_alpha   91.31
_cell_angle_beta   91.31
_cell_angle_gamma   99.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCl
_chemical_formula_sum   'Ca2 Ti1 Cl1'
_cell_volume   112.54
_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  0.79  0.2  0.73  1.0
  Ca  Ca1  1  0.79  0.8  0.73  1.0
  Ti  Ti3  1  0.71  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2TiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   99.73
_cell_angle_beta   91.31
_cell_angle_gamma   91.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCl
_chemical_formula_sum   'Ca2 Ti1 Cl1'
_cell_volume   112.54
_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  0.73  0.79  0.2  1.0
  Ca  Ca1  1  0.73  0.79  0.8  1.0
  Ti  Ti2  1  0.0  0.71  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Ca Ti Cl