data_Cu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   125.63
_cell_angle_beta   125.63
_cell_angle_gamma   80.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Sn
_chemical_formula_sum   'Cu4 Sn2'
_cell_volume   99.46
_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
  Cu  Cu0  1  0.88  0.58  0.0  1.0
  Cu  Cu1  1  0.58  0.88  0.11  1.0
  Cu  Cu2  1  0.34  0.88  0.0  1.0
  Cu  Cu3  1  0.12  0.58  0.11  1.0
  Sn  Sn4  1  0.0  0.0  0.16  1.0
  Sn  Sn5  1  0.0  0.0  0.05  1.0

data_Cu2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   5.38
_cell_angle_alpha   117.18
_cell_angle_beta   117.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Sn
_chemical_formula_sum   'Cu4 Sn2'
_cell_volume   99.46
_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
  Cu  Cu0  1  0.12  0.66  0.77  1.0
  Cu  Cu1  1  0.22  0.53  0.65  1.0
  Cu  Cu2  1  0.42  0.12  0.54  1.0
  Cu  Cu3  1  0.53  0.99  0.42  1.0
  Sn  Sn4  1  0.05  0.05  0.05  1.0
  Sn  Sn5  1  0.16  0.16  0.16  1.0

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