data_[Tb8B4I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6189]
_cell_length_b [4.0100]
_cell_length_c [8.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb4B2I5]
_chemical_formula_sum '[Tb8 B4 I10]'
_cell_volume [696.8054]
_cell_formula_units_Z [2]
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  4  0.0020  0.0000  0.6883  1.0
  Tb  Tb1  4  0.1555  0.5000  0.5799  1.0
  B  B2  4  0.0391  0.5000  0.5170  1.0
  I  I3  4  0.1623  0.0000  0.8495  1.0
  I  I4  4  0.1708  0.0000  0.3177  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
]