data_TiCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   6.7
_cell_length_c   3.04
_cell_angle_alpha   82.91
_cell_angle_beta   71.64
_cell_angle_gamma   25.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuCl
_chemical_formula_sum   'Ti1 Cu1 Cl1'
_cell_volume   53.49
_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
  Ti  Ti2  1  0.59  0.59  0.38  1.0
  Cu  Cu1  1  0.59  0.59  0.91  1.0
  Cl  Cl0  1  0.59  0.59  0.77  1.0

data_TiCuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.17
_cell_length_b   13.03
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   121.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuCl
_chemical_formula_sum   'Ti2 Cu2 Cl2'
_cell_volume   106.97
_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
  Ti  Ti0  2  0.09  0.5  0.96  1.0
  Cu  Cu1  2  0.09  0.5  0.5  1.0
  Cl  Cl2  2  0.09  0.5  0.35  1.0

Ti Cu Cl
Ti Cu Cl 0 1 o o - 0 2 o o o 1 2 o o o 