data_[Zr3Be51Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3904]
_cell_length_b [7.3904]
_cell_length_c [10.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrBe17Ir]
_chemical_formula_sum '[Zr3 Be51 Ir3]'
_cell_volume [508.4920]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.3419  1
  Be  Be1  18  0.0405  0.3662  0.6666  1
  Be  Be2  9  0.1735  0.3469  0.1793  1
  Be  Be3  9  0.1735  0.3470  0.8374  1
  Be  Be4  9  0.1737  0.3474  0.4822  1
  Be  Be5  3  0.0000  0.0000  0.0954  1
  Be  Be6  3  0.0000  0.0000  0.8977  1
  Ir  Ir7  3  0.0000  0.0000  0.6690  1
]