data_NiBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   124.9
_cell_angle_beta   124.9
_cell_angle_gamma   81.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBiB2
_chemical_formula_sum   'Ni1 Bi1 B2'
_cell_volume   54.79
_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  Bi2  1  0.0  0.0  0.32  1.0
  B  B0  1  0.03  0.0  0.66  1.0
  B  B1  1  0.0  0.03  0.66  1.0

data_NiBiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   130.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBiB2
_chemical_formula_sum   'Ni2 Bi2 B4'
_cell_volume   109.59
_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  0.32  1.0
  B  B2  4  0.48  0.48  0.63  1.0

Ni Bi B B