data_[Ba3Cu3Ni3Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2703]
_cell_length_b [4.2703]
_cell_length_c [16.3466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaCuNiIr]
_chemical_formula_sum '[Ba3 Cu3 Ni3 Ir3]'
_cell_volume [258.1490]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.7400  1.0
  Cu  Cu1  3  0.0000  0.0000  0.5539  1.0
  Ni  Ni2  3  0.0000  0.0000  0.9245  1.0
  Ir  Ir3  3  0.0000  0.0000  0.2468  1.0
]