data_Zn5Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn5Bi
_chemical_formula_sum   'Zn5 Bi1'
_cell_volume   112.1
_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
  Zn  Zn1  1  0.11  0.29  0.0  1.0
  Zn  Zn2  1  0.11  0.99  0.12  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Zn  Zn4  1  0.11  0.01  0.12  1.0
  Zn  Zn5  1  0.11  0.71  0.0  1.0
  Bi  Bi0  1  0.11  0.0  0.12  1.0

data_Zn5Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn5Bi
_chemical_formula_sum   'Zn5 Bi1'
_cell_volume   112.1
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.01  0.88  0.9  1.0
  Zn  Zn2  1  0.29  0.0  0.18  1.0
  Zn  Zn3  1  0.71  0.0  0.59  1.0
  Zn  Zn4  1  0.99  0.88  0.87  1.0
  Bi  Bi5  1  0.0  0.88  0.89  1.0

Zn Zn Zn Zn Zn Bi
Zn Zn Zn Zn Zn Bi 0 2 o o o 1 5 o + o 1 2 o + o 1 4 o o o 2 5 o o o 2 3 o o o 3 5 o o o 3 4 o - o 4 5 o + o 