data_[Zr2Tc2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.8336]
_cell_length_b [3.9254]
_cell_length_c [9.2543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZrTcIr]
_chemical_formula_sum '[Zr2 Tc2 Ir2]'
_cell_volume [102.9336]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  2  0.0000  0.0000  0.3331  1
  Tc  Tc1  2  0.0000  0.0000  0.6424  1
  Ir  Ir2  2  0.0000  0.0000  0.0245  1
]