data_CuSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSn5
_chemical_formula_sum   'Cu1 Sn5'
_cell_volume   151.39
_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
  Sn  Sn1  1  0.86  0.0  0.72  1.0
  Sn  Sn2  1  0.91  0.57  0.72  1.0
  Sn  Sn3  1  0.07  0.34  0.72  1.0
  Sn  Sn4  1  0.84  0.64  0.0  1.0
  Sn  Sn5  1  0.0  0.28  0.0  1.0

data_CuSn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSn5
_chemical_formula_sum   'Cu1 Sn5'
_cell_volume   151.39
_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
  Sn  Sn1  1  0.0  -0.0  0.28  1.0
  Sn  Sn2  1  0.0  0.84  0.64  1.0
  Sn  Sn3  1  0.72  0.07  0.34  1.0
  Sn  Sn4  1  0.72  0.86  0.0  1.0
  Sn  Sn5  1  0.72  0.91  0.57  1.0

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