data_[Tc4Sn4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5725]
_cell_length_b [8.8472]
_cell_length_c [5.0606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TcSnIr]
_chemical_formula_sum '[Tc4 Sn4 Ir4]'
_cell_volume [204.7196]
_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  0.0550  0.6322  1
  Sn  Sn1  4  0.0000  0.2741  0.2605  1
  Ir  Ir2  4  0.0000  0.4145  0.7883  1
]