data_[Zr2Nb10C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5580]
_cell_length_b [9.6368]
_cell_length_c [5.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrNb5C6]
_chemical_formula_sum '[Zr2 Nb10 C12]'
_cell_volume [280.4922]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Nb  Nb1  4  0.0000  0.1662  0.5000  1
  Nb  Nb2  4  0.0000  0.3332  0.0000  1
  Nb  Nb3  2  0.0000  0.5000  0.5000  1
  C  C4  8  0.2464  0.3312  0.7453  1
  C  C5  4  0.2460  0.5000  0.2509  1
]