data_Ti4Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.4
_cell_length_b   11.4
_cell_length_c   11.4
_cell_angle_alpha   164.68
_cell_angle_beta   164.68
_cell_angle_gamma   21.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Cu3
_chemical_formula_sum   'Ti4 Cu3'
_cell_volume   103.45
_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  0.43  1.0
  Ti  Ti4  1  0.0  0.0  0.55  1.0
  Ti  Ti5  1  0.0  0.0  0.85  1.0
  Ti  Ti6  1  0.0  0.0  0.97  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.26  1.0
  Cu  Cu2  1  0.0  0.0  0.13  1.0

data_Ti4Cu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti4Cu3
_chemical_formula_sum   'Ti8 Cu6'
_cell_volume   206.9
_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  0.05  0.5  0.55  1.0
  Ti  Ti1  2  0.35  0.5  0.85  1.0
  Ti  Ti2  2  0.43  0.0  0.43  1.0
  Ti  Ti3  2  0.47  0.5  0.97  1.0
  Cu  Cu4  2  0.0  0.0  0.0  1.0
  Cu  Cu5  2  0.13  0.0  0.13  1.0
  Cu  Cu6  2  0.26  0.0  0.26  1.0

Ti Ti Ti Ti Cu Cu Cu
Ti Ti Ti Ti Cu Cu Cu 0 1 o o o 2 3 o o o 3 4 o o + 4 6 o o o 5 6 o o o 