data_Nb3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   7.32
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3C
_chemical_formula_sum   'Nb12 C4'
_cell_volume   234.29
_cell_formula_units_Z   4
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  Nb4  1  0.2  0.49  0.88  1.0
  Nb  Nb5  1  0.79  0.83  0.56  1.0
  Nb  Nb6  1  0.19  0.49  0.8  1.0
  Nb  Nb7  1  0.78  0.83  0.47  1.0
  Nb  Nb8  1  0.06  0.86  0.56  1.0
  Nb  Nb9  1  0.93  0.46  0.89  1.0
  Nb  Nb10  1  0.05  0.12  0.47  1.0
  Nb  Nb11  1  0.92  0.2  0.79  1.0
  Nb  Nb12  1  0.92  0.46  0.79  1.0
  Nb  Nb13  1  0.05  0.86  0.47  1.0
  Nb  Nb14  1  0.93  0.2  0.89  1.0
  Nb  Nb15  1  0.06  0.12  0.56  1.0
  C  C0  1  0.19  0.49  0.91  1.0
  C  C1  1  0.78  0.83  0.23  1.0
  C  C2  1  0.2  0.49  0.12  1.0
  C  C3  1  0.79  0.83  0.44  1.0

data_Nb3C
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.35
_cell_length_b   5.98
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3C
_chemical_formula_sum   'Nb12 C4'
_cell_volume   234.29
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Nb0  2  0.29  0.56  0.96  1.0
  Nb  Nb1  2  0.29  0.56  0.7  1.0
  Nb  Nb2  2  0.3  0.29  0.67  1.0
  Nb  Nb3  2  0.38  0.3  0.67  1.0
  Nb  Nb4  2  0.39  0.57  0.7  1.0
  Nb  Nb5  2  0.39  0.57  0.96  1.0
  C  C6  2  0.06  0.29  0.67  1.0
  C  C7  2  0.27  0.3  0.67  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb C C C C