data_NiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   6.6
_cell_angle_alpha   103.24
_cell_angle_beta   103.24
_cell_angle_gamma   26.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2
_chemical_formula_sum   'Ni2 Bi4'
_cell_volume   146.12
_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  Ni4  1  0.32  0.0  0.81  1.0
  Ni  Ni5  1  0.95  0.0  0.61  1.0
  Bi  Bi0  1  0.9  0.0  0.55  1.0
  Bi  Bi1  1  0.73  0.0  0.14  1.0
  Bi  Bi2  1  0.37  0.0  0.87  1.0
  Bi  Bi3  1  0.54  0.0  0.28  1.0

data_NiBi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.3
_cell_length_b   6.6
_cell_length_c   7.11
_cell_angle_alpha   103.24
_cell_angle_beta   103.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiBi2
_chemical_formula_sum   'Ni2 Bi4'
_cell_volume   146.12
_cell_formula_units_Z   2
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  0.0  0.4  0.82  1.0
  Bi  Bi1  2  0.0  0.07  0.41  1.0
  Bi  Bi2  2  0.0  0.34  0.77  1.0

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