data_Cu3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Sn5
_chemical_formula_sum   'Cu3 Sn5'
_cell_volume   173.71
_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  0.0  1.0
  Cu  Cu1  1  0.18  0.06  0.04  1.0
  Cu  Cu2  1  0.18  0.94  0.04  1.0
  Sn  Sn3  1  0.18  0.0  0.0  1.0
  Sn  Sn4  1  0.09  0.46  0.0  1.0
  Sn  Sn5  1  0.09  0.54  0.0  1.0
  Sn  Sn6  1  0.51  0.0  0.04  1.0
  Sn  Sn7  1  0.85  0.0  0.04  1.0

data_Cu3Sn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   101.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Sn5
_chemical_formula_sum   'Cu3 Sn5'
_cell_volume   173.71
_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  0.0  1.0
  Cu  Cu1  1  0.04  0.18  0.94  1.0
  Cu  Cu2  1  0.04  0.18  0.06  1.0
  Sn  Sn3  1  -0.0  0.09  0.46  1.0
  Sn  Sn4  1  -0.0  0.09  0.54  1.0
  Sn  Sn5  1  0.0  0.18  0.0  1.0
  Sn  Sn6  1  0.04  0.51  0.0  1.0
  Sn  Sn7  1  0.04  0.85  0.0  1.0

Cu Cu Cu Sn Sn Sn Sn Sn
Cu Cu Cu Sn Sn Sn Sn Sn 0 7 - o o 0 3 o o o 0 1 o o o 1 3 o o o 1 6 o o o 2 3 o + o 2 6 o + o 3 6 o o o 4 5 o o o 6 7 o o o 