data_[Tc2Ir1Cl1]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8087]
_cell_length_b [2.8087]
_cell_length_c [8.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Tc2IrCl]
_chemical_formula_sum '[Tc2 Ir1 Cl1]'
_cell_volume [67.1852]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0225  1
  Tc  Tc1  1  0.5000  0.5000  0.2365  1
  Ir  Ir2  1  0.5000  0.5000  0.8106  1
  Cl  Cl3  1  0.0000  0.0000  0.4303  1
]