data_[Cr12C6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [6.9827]
_cell_length_b [2.7793]
_cell_length_c [9.2793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cr6C3N]
_chemical_formula_sum '[Cr12 C6 N2]'
_cell_volume [180.0834]
_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
[
  Cr  Cr0  4  0.1695  0.0000  0.1358  1.0
  Cr  Cr1  4  0.3136  0.0000  0.8518  1.0
  Cr  Cr2  2  0.0000  0.0000  0.4032  1.0
  Cr  Cr3  2  0.5000  0.0000  0.6129  1.0
  C  C4  4  0.2590  0.0000  0.4979  1.0
  C  C5  2  0.0000  0.0000  0.7549  1.0
  N  N6  2  0.5000  0.0000  0.2579  1.0
]