data_[Zr4H4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2419]
_cell_length_b [3.8373]
_cell_length_c [10.4733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrHI]
_chemical_formula_sum '[Zr4 H4 I4]'
_cell_volume [248.6119]
_cell_formula_units_Z [4]
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  4  0.2340  0.0000  0.3845  1
  H  H1  4  0.1130  0.5000  0.4269  1
  I  I2  4  0.1418  0.0000  0.8150  1
]