data_Ti3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cu2
_chemical_formula_sum   'Ti3 Cu2'
_cell_volume   82.64
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.11  0.22  0.38  1.0
  Ti  Ti4  1  0.0  0.44  0.95  1.0
  Cu  Cu0  1  0.11  0.22  0.69  1.0
  Cu  Cu1  1  0.0  0.44  0.64  1.0

data_Ti3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cu2
_chemical_formula_sum   'Ti3 Cu2'
_cell_volume   82.64
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.44  0.95  1.0
  Ti  Ti2  1  0.11  0.22  0.38  1.0
  Cu  Cu3  1  0.0  0.44  0.64  1.0
  Cu  Cu4  1  0.11  0.22  0.69  1.0

Ti Ti Ti Cu Cu
Ti Ti Ti Cu Cu 0 2 o o - 0 3 o o - 0 1 o o o 1 4 o o o 1 3 o o o 2 3 o o o 2 4 o o o 3 4 o o o 