data_[Nd3H1I7]
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 [P3m1]
_cell_length_a [8.6276]
_cell_length_b [8.6276]
_cell_length_c [7.7045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nd3HI7]
_chemical_formula_sum '[Nd3 H1 I7]'
_cell_volume [496.6486]
_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
[
  Nd  Nd0  3  0.0167  0.5083  0.7645  1
  H  H1  1  0.3333  0.6667  0.6982  1
  I  I2  3  0.1639  0.3278  0.0134  1
  I  I3  3  0.3307  0.1653  0.5259  1
  I  I4  1  0.6667  0.3333  0.0056  1
]