data_[Zr12H2C10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8006]
_cell_length_b [10.0233]
_cell_length_c [5.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6HC5]
_chemical_formula_sum '[Zr12 H2 C10]'
_cell_volume [317.2964]
_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  8  0.2388  0.3251  0.7451  1
  Zr  Zr1  4  0.2384  0.5000  0.2633  1
  H  H2  2  0.0000  0.0000  0.0000  1
  C  C3  4  0.0000  0.1676  0.5000  1
  C  C4  4  0.0000  0.3326  0.0000  1
  C  C5  2  0.0000  0.5000  0.5000  1
]