data_[Cr12H6C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7152]
_cell_length_b [5.0691]
_cell_length_c [8.4035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr6H3C]
_chemical_formula_sum '[Cr12 H6 C2]'
_cell_volume [166.7760]
_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  0.0748  0.6645  0.9155  1
  Cr  Cr1  4  0.2855  0.1758  0.9357  1
  Cr  Cr2  4  0.4096  0.5502  0.7540  1
  H  H3  4  0.3097  0.6184  0.3106  1
  H  H4  2  0.5000  0.0000  0.5000  1
  C  C5  2  0.0000  0.0000  0.0000  1
]