data_[Tb3H1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.3816]
_cell_length_b [8.3816]
_cell_length_c [7.6721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tb3HI7]
_chemical_formula_sum '[Tb3 H1 I7]'
_cell_volume [466.7660]
_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
[
  Tb  Tb0  3  0.0189  0.5095  0.7648  1
  H  H1  1  0.3333  0.6667  0.6953  1
  I  I2  3  0.1646  0.3291  0.0099  1
  I  I3  3  0.3300  0.1650  0.5324  1
  I  I4  1  0.6667  0.3333  0.9987  1
]