data_[Lu2Al2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4263]
_cell_length_b [4.4263]
_cell_length_c [6.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LuAlIr]
_chemical_formula_sum '[Lu2 Al2 Ir2]'
_cell_volume [111.5016]
_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
[
  Lu  Lu0  2  0.0000  0.0000  0.2474  1
  Al  Al1  2  0.3333  0.6667  0.4913  1
  Ir  Ir2  2  0.3333  0.6667  0.0113  1
]