data_[Tc4I8Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.3848]
_cell_length_b [7.3848]
_cell_length_c [9.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [TcI2Cl]
_chemical_formula_sum '[Tc4 I8 Cl4]'
_cell_volume [539.0319]
_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
  I  I1  8  0.1733  0.7500  0.1250  1
  Cl  Cl2  4  0.0000  0.0000  0.5000  1
]