data_[Tc4Ir4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9819]
_cell_length_b [3.9723]
_cell_length_c [17.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TcIrI]
_chemical_formula_sum '[Tc4 Ir4 I4]'
_cell_volume [279.1027]
_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  2  0.5000  0.0000  0.5327  1
  Tc  Tc1  2  0.5000  0.0000  0.9410  1
  Ir  Ir2  2  0.0000  0.0000  0.0330  1
  Ir  Ir3  2  0.0000  0.0000  0.4380  1
  I  I4  2  0.0000  0.0000  0.6500  1
  I  I5  2  0.5000  0.0000  0.3207  1
]