data_[Ti3P3Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2649]
_cell_length_b [6.2649]
_cell_length_c [3.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TiPIr]
_chemical_formula_sum '[Ti3 P3 Ir3]'
_cell_volume [127.5855]
_cell_formula_units_Z [3]
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
[
  Ti  Ti0  3  0.0000  0.5904  0.5000  1.0
  P  P1  2  0.3333  0.6667  0.0000  1.0
  P  P2  1  0.0000  0.0000  0.5000  1.0
  Ir  Ir3  3  0.0000  0.2607  0.0000  1.0
]