# generated using pymatgen
data_Nb6CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38058261
_cell_length_b   5.38058225
_cell_length_c   4.97602642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6CN2
_chemical_formula_sum   'Nb6 C1 N2'
_cell_volume   124.75899022
_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  Nb0  1  0.66272332  0.66409748  0.75338301  1.0
  Nb  Nb1  1  0.00137516  0.33727668  0.75338301  1.0
  Nb  Nb2  1  0.33590252  0.99862484  0.75338301  1.0
  Nb  Nb3  1  0.33590252  0.33727668  0.24661699  1.0
  Nb  Nb4  1  0.00137516  0.66409748  0.24661699  1.0
  Nb  Nb5  1  0.66272332  0.99862484  0.24661699  1.0
  C  C6  1  0.66666700  0.33333300  0.50000000  1.0
  N  N7  1  0.33333300  0.66666700  0.50000000  1.0
  N  N8  1  0.00000000  0.00000000  0.00000000  1.0