data_[Zr6Be8Ir4]
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 [C2/m]
_cell_length_a [9.8013]
_cell_length_b [3.8601]
_cell_length_c [7.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(Be2Ir)2]
_chemical_formula_sum '[Zr6 Be8 Ir4]'
_cell_volume [266.0216]
_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
[
  Zr  Zr0  4  0.1300  0.5000  0.7031  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Be  Be2  4  0.0867  0.0000  0.4188  1.0
  Be  Be3  4  0.2262  0.5000  0.0671  1.0
  Ir  Ir4  4  0.1727  0.5000  0.3408  1.0
]