data_Nb2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2C
_chemical_formula_sum   'Nb4 C2'
_cell_volume   79.24
_cell_formula_units_Z   2
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  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.57  1.0
  Nb  Nb4  1  0.11  0.22  0.29  1.0
  Nb  Nb5  1  0.0  0.44  0.86  1.0
  C  C0  1  0.0  0.44  0.29  1.0
  C  C1  1  0.11  0.22  0.86  1.0

data_Nb2C
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2C
_chemical_formula_sum   'Nb4 C2'
_cell_volume   79.24
_cell_formula_units_Z   2
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  Nb0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.57  1.0
  Nb  Nb2  1  0.0  0.44  0.86  1.0
  Nb  Nb3  1  0.11  0.22  0.29  1.0
  C  C4  1  0.0  0.44  0.29  1.0
  C  C5  1  0.11  0.22  0.86  1.0

Nb Nb Nb Nb C C
Nb Nb Nb Nb C C 0 5 o o - 1 2 o o o 1 5 o o o 2 4 o o o 3 5 o o o 