data_[Ba3As6Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1462]
_cell_length_b [4.1462]
_cell_length_c [19.2355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaAs2Ir]
_chemical_formula_sum '[Ba3 As6 Ir3]'
_cell_volume [286.3766]
_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  0.4927  1
  As  As1  3  0.0000  0.0000  0.0494  1
  As  As2  3  0.0000  0.0000  0.2839  1
  Ir  Ir3  3  0.0000  0.0000  0.6728  1
]