data_[Tc4I4Cl4]
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 [C2/m]
_cell_length_a [14.8808]
_cell_length_b [3.4632]
_cell_length_c [7.5171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TcICl]
_chemical_formula_sum '[Tc4 I4 Cl4]'
_cell_volume [382.8732]
_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  0.2285  0.5000  0.8984  1
  I  I1  4  0.1363  0.5000  0.2171  1
  Cl  Cl2  4  0.1185  0.0000  0.7304  1
]