data_[Tc8I8F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5626]
_cell_length_b [8.1466]
_cell_length_c [6.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TcIF3]
_chemical_formula_sum '[Tc8 I8 F24]'
_cell_volume [782.3680]
_cell_formula_units_Z [8]
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  8  0.1629  0.3379  0.3303  1
  I  I1  4  0.0000  0.1839  0.2500  1
  I  I2  4  0.0000  0.3914  0.7500  1
  F  F3  8  0.1744  0.4826  0.6077  1
  F  F4  8  0.1769  0.1913  0.1134  1
  F  F5  8  0.1949  0.1565  0.5559  1
]