data_[Tc4H4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.8528]
_cell_length_b [5.8528]
_cell_length_c [10.8870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [TcHI2]
_chemical_formula_sum '[Tc4 H4 I8]'
_cell_volume [372.9337]
_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
[
  Tc  Tc0  4  0.0000  0.0000  0.0000  1
  H  H1  4  0.0000  0.0000  0.5000  1
  I  I2  8  0.2201  0.2500  0.6250  1
]