data_[Cu4H2I5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2427]
_cell_length_b [8.5577]
_cell_length_c [8.8196]
_cell_angle_alpha [97.2119]
_cell_angle_beta [101.5124]
_cell_angle_gamma [104.2505]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu4H2I5]
_chemical_formula_sum '[Cu4 H2 I5]'
_cell_volume [298.9343]
_cell_formula_units_Z [1]
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
[
  Cu  Cu0  2  0.1732  0.2307  0.0601  1
  Cu  Cu1  2  0.3183  0.5217  0.2493  1
  H  H2  2  0.1134  0.4072  0.0830  1
  I  I3  2  0.0945  0.2972  0.7699  1
  I  I4  2  0.3251  0.2680  0.3711  1
  I  I5  1  0.5000  0.0000  0.0000  1
]