data_Y2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   128.56
_cell_angle_beta   128.56
_cell_angle_gamma   75.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiCl
_chemical_formula_sum   'Y2 Ti1 Cl1'
_cell_volume   103.73
_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  0.0  0.42  0.21  1.0
  Y  Y3  1  0.42  0.0  0.21  1.0
  Ti  Ti1  1  0.0  0.0  0.41  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   6.86
_cell_length_b   6.86
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   127.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2TiCl
_chemical_formula_sum   'Y4 Ti2 Cl2'
_cell_volume   207.46
_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  0.01  0.21  0.22  1.0
  Ti  Ti1  2  0.09  0.5  0.59  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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