data_Ni2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.83
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BiB
_chemical_formula_sum   'Ni2 Bi1 B1'
_cell_volume   62.31
_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  Ni2  1  0.7  0.0  0.1  1.0
  Ni  Ni3  1  0.0  0.91  0.43  1.0
  Bi  Bi1  1  0.7  0.91  0.23  1.0
  B  B0  1  0.0  0.0  0.21  1.0

data_Ni2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.83
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BiB
_chemical_formula_sum   'Ni2 Bi1 B1'
_cell_volume   62.31
_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  0.0  0.91  0.43  1.0
  Ni  Ni1  1  0.7  0.0  0.1  1.0
  Bi  Bi2  1  0.7  0.91  0.23  1.0
  B  B3  1  0.0  0.0  0.21  1.0

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