data_[Zr4H4I12]
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 [Ima2]
_cell_length_a [14.2554]
_cell_length_b [9.8281]
_cell_length_c [6.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ZrHI3]
_chemical_formula_sum '[Zr4 H4 I12]'
_cell_volume [906.0249]
_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  0.2500  0.1786  0.0724  1
  H  H1  4  0.2500  0.1676  0.3739  1
  I  I2  8  0.1093  0.1362  0.7422  1
  I  I3  4  0.2500  0.5956  0.6611  1
]