data_Ni3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   7.9
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Bi
_chemical_formula_sum   'Ni12 Bi4'
_cell_volume   225.89
_cell_formula_units_Z   4
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
  Ni  Ni4  1  0.2  0.93  0.18  1.0
  Ni  Ni5  1  0.47  0.98  0.5  1.0
  Ni  Ni6  1  0.87  0.93  0.85  1.0
  Ni  Ni7  1  0.14  0.98  0.18  1.0
  Ni  Ni8  1  0.8  0.04  0.58  1.0
  Ni  Ni9  1  0.21  0.86  0.26  1.0
  Ni  Ni10  1  0.13  0.91  0.1  1.0
  Ni  Ni11  1  0.54  0.99  0.77  1.0
  Ni  Ni12  1  0.54  0.86  0.77  1.0
  Ni  Ni13  1  0.13  0.04  0.1  1.0
  Ni  Ni14  1  0.21  0.99  0.26  1.0
  Ni  Ni15  1  0.8  0.91  0.58  1.0
  Bi  Bi0  1  0.11  0.93  0.54  1.0
  Bi  Bi1  1  0.56  0.98  0.22  1.0
  Bi  Bi2  1  0.78  0.93  0.13  1.0
  Bi  Bi3  1  0.23  0.98  0.81  1.0

data_Ni3Bi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.34
_cell_length_b   5.35
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni3Bi
_chemical_formula_sum   'Ni12 Bi4'
_cell_volume   225.89
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ni  Ni0  2  0.13  0.9  0.09  1.0
  Ni  Ni1  2  0.13  0.9  0.96  1.0
  Ni  Ni2  2  0.2  0.18  0.98  1.0
  Ni  Ni3  2  0.46  0.42  0.96  1.0
  Ni  Ni4  2  0.46  0.42  0.09  1.0
  Ni  Ni5  2  0.47  0.5  0.02  1.0
  Bi  Bi6  2  0.11  0.46  0.98  1.0
  Bi  Bi7  2  0.44  0.87  0.98  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Bi Bi Bi Bi