data_NiBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi3
_chemical_formula_sum   'Ni1 Bi3'
_cell_volume   107.03
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  1.0  0.06  0.78  1.0
  Bi  Bi1  1  1.0  0.06  0.93  1.0
  Bi  Bi2  1  0.0  0.0  0.85  1.0

data_NiBi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.57
_cell_length_b   6.18
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBi3
_chemical_formula_sum   'Ni2 Bi6'
_cell_volume   214.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.85  1.0
  Bi  Bi2  2  0.06  0.0  0.78  1.0
  Bi  Bi3  2  0.06  0.0  0.93  1.0

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