data_Ti2CuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.11
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuCl
_chemical_formula_sum   'Ti2 Cu1 Cl1'
_cell_volume   66.59
_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  0.49  0.0  0.09  1.0
  Ti  Ti3  1  0.49  0.0  0.06  1.0
  Cu  Cu1  1  0.0  0.56  0.58  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2CuCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   2.99
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2CuCl
_chemical_formula_sum   'Ti2 Cu1 Cl1'
_cell_volume   66.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ti0  1  0.0  0.5  0.06  1.0
  Ti  Ti1  1  0.0  0.5  0.09  1.0
  Cu  Cu2  1  0.56  0.0  0.58  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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