data_Ni2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.5
_cell_angle_alpha   91.84
_cell_angle_beta   91.84
_cell_angle_gamma   47.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Bi
_chemical_formula_sum   'Ni4 Bi2'
_cell_volume   99.99
_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
  Ni  Ni2  1  0.7  0.0  0.56  1.0
  Ni  Ni3  1  0.59  0.0  0.06  1.0
  Ni  Ni4  1  0.19  0.0  0.82  1.0
  Ni  Ni5  1  0.23  0.0  0.32  1.0
  Bi  Bi0  1  0.75  0.0  0.45  1.0
  Bi  Bi1  1  0.05  0.0  0.71  1.0

data_Ni2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.56
_cell_length_c   6.5
_cell_angle_alpha   91.84
_cell_angle_beta   90.0
_cell_angle_gamma   113.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Bi
_chemical_formula_sum   'Ni4 Bi2'
_cell_volume   99.99
_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
  Ni  Ni0  1  0.0  0.3  0.44  1.0
  Ni  Ni1  1  0.0  0.41  0.94  1.0
  Ni  Ni2  1  0.0  0.77  0.68  1.0
  Ni  Ni3  1  0.0  0.81  0.18  1.0
  Bi  Bi4  1  0.0  0.25  0.55  1.0
  Bi  Bi5  1  0.0  0.95  0.29  1.0

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