data_[Ce3In3Ni2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6264]
_cell_length_b [7.6264]
_cell_length_c [4.1170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ce3In3Ni2Ir]
_chemical_formula_sum '[Ce3 In3 Ni2 Ir1]'
_cell_volume [207.3730]
_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
[
  Ce  Ce0  3  0.0000  0.4114  0.0000  1
  In  In1  3  0.0000  0.7485  0.5000  1
  Ni  Ni2  2  0.3333  0.6667  0.5000  1
  Ir  Ir3  1  0.0000  0.0000  0.0000  1
]