data_TiCuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSn
_chemical_formula_sum   'Ti2 Cu2 Sn2'
_cell_volume   102.47
_cell_formula_units_Z   2
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  0.04  1.0
  Ti  Ti1  1  0.0  0.0  0.02  1.0
  Cu  Cu2  1  0.0  0.55  0.7  1.0
  Cu  Cu3  1  0.21  0.28  0.68  1.0
  Sn  Sn4  1  0.0  0.55  0.48  1.0
  Sn  Sn5  1  0.21  0.28  0.5  1.0

data_TiCuSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSn
_chemical_formula_sum   'Ti2 Cu2 Sn2'
_cell_volume   102.47
_cell_formula_units_Z   2
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  0.02  1.0
  Ti  Ti1  1  0.0  0.0  0.04  1.0
  Cu  Cu2  1  -0.0  0.55  0.7  1.0
  Cu  Cu3  1  0.21  0.28  0.68  1.0
  Sn  Sn4  1  -0.0  0.55  0.48  1.0
  Sn  Sn5  1  0.21  0.28  0.5  1.0

Ti Ti Cu Cu Sn Sn
Ti Ti Cu Cu Sn Sn 0 1 o o o 2 4 o o o 3 5 o o o 