data_TiCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   150.79
_cell_angle_beta   136.89
_cell_angle_gamma   52.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Cl
_chemical_formula_sum   'Ti1 Cu2 Cl1'
_cell_volume   59.93
_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  Ti3  1  0.0  0.0  0.06  1.0
  Cu  Cu1  1  0.43  0.0  0.65  1.0
  Cu  Cu2  1  0.0  0.08  0.42  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiCu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.15
_cell_length_c   5.65
_cell_angle_alpha   111.55
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Cl
_chemical_formula_sum   'Ti1 Cu2 Cl1'
_cell_volume   59.93
_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  Ti0  1  0.94  0.94  0.94  1.0
  Cu  Cu1  1  0.58  0.66  0.66  1.0
  Cu  Cu2  1  0.78  0.35  0.78  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Cu Cu Cl