data_NbSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.73
_cell_length_c   2.96
_cell_angle_alpha   75.93
_cell_angle_beta   68.54
_cell_angle_gamma   35.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiB
_chemical_formula_sum   'Nb1 Si1 B1'
_cell_volume   37.17
_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
  Nb  Nb1  1  0.84  0.31  0.72  1.0
  Si  Si2  1  0.84  0.31  0.18  1.0
  B  B0  1  0.84  0.31  0.54  1.0

data_NbSiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.69
_cell_length_b   8.72
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   128.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbSiB
_chemical_formula_sum   'Nb2 Si2 B2'
_cell_volume   74.34
_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
  Nb  Nb0  2  0.13  0.0  0.44  1.0
  Si  Si1  2  0.16  0.5  0.97  1.0
  B  B2  2  0.31  0.0  0.62  1.0

Nb Si B