data_[Ta3Be51Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3028]
_cell_length_b [7.3028]
_cell_length_c [10.6452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TaBe17Ir]
_chemical_formula_sum '[Ta3 Be51 Ir3]'
_cell_volume [491.6563]
_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
[
  Ta  Ta0  3  0.0000  0.0000  0.3403  1
  Be  Be1  18  0.0373  0.3646  0.6668  1
  Be  Be2  9  0.1704  0.3408  0.4816  1
  Be  Be3  9  0.1737  0.3475  0.8383  1
  Be  Be4  9  0.1741  0.3482  0.1794  1
  Be  Be5  3  0.0000  0.0000  0.0984  1
  Be  Be6  3  0.0000  0.0000  0.8978  1
  Ir  Ir7  3  0.0000  0.0000  0.6649  1
]