data_NiBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   3.66
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   104.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2B
_chemical_formula_sum   'Ni1 Bi2 B1'
_cell_volume   88.03
_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  0.66  0.83  0.34  1.0
  Bi  Bi1  1  0.63  0.83  0.64  1.0
  Bi  Bi2  1  0.28  0.0  0.73  1.0
  B  B0  1  0.39  0.0  0.14  1.0

data_NiBi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.07
_cell_length_c   6.08
_cell_angle_alpha   104.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBi2B
_chemical_formula_sum   'Ni1 Bi2 B1'
_cell_volume   88.03
_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  Ni0  1  0.17  0.34  0.66  1.0
  Bi  Bi1  1  0.0  0.72  0.27  1.0
  Bi  Bi2  1  0.17  0.37  0.36  1.0
  B  B3  1  0.0  0.61  0.86  1.0

Ni Bi Bi B