data_[Nd8H4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [13.9537]
_cell_length_b [6.2309]
_cell_length_c [7.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2HI2]
_chemical_formula_sum '[Nd8 H4 I8]'
_cell_volume [587.0358]
_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
[
  Nd  Nd0  4  0.0021  0.5000  0.2356  1
  Nd  Nd1  4  0.2031  0.0000  0.6036  1
  H  H2  4  0.1184  0.5000  0.1119  1
  I  I3  4  0.0424  0.0000  0.7985  1
  I  I4  4  0.2033  0.5000  0.6891  1
]