data_Cu5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Sn
_chemical_formula_sum   'Cu5 Sn1'
_cell_volume   86.6
_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
  Cu  Cu0  1  0.45  0.42  0.0  1.0
  Cu  Cu1  1  0.0  0.83  0.0  1.0
  Cu  Cu2  1  0.77  0.13  0.07  1.0
  Cu  Cu3  1  0.23  0.13  0.07  1.0
  Cu  Cu4  1  0.45  0.0  0.07  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0

data_Cu5Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Sn
_chemical_formula_sum   'Cu5 Sn1'
_cell_volume   86.6
_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
  Cu  Cu0  1  0.0  0.0  0.83  1.0
  Cu  Cu1  1  0.0  0.45  0.42  1.0
  Cu  Cu2  1  0.07  0.23  0.13  1.0
  Cu  Cu3  1  0.07  0.45  0.0  1.0
  Cu  Cu4  1  0.07  0.77  0.13  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0

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