data_Y2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiCl
_chemical_formula_sum   'Y2 Ti1 Cl1'
_cell_volume   97.86
_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
  Y  Y2  1  0.73  0.0  0.64  1.0
  Y  Y3  1  0.0  0.73  0.64  1.0
  Ti  Ti1  1  0.73  0.73  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Y2TiCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2TiCl
_chemical_formula_sum   'Y4 Ti2 Cl2'
_cell_volume   195.73
_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
  Y  Y0  4  0.37  0.37  0.64  1.0
  Ti  Ti1  2  0.23  0.5  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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