data_[Zr2Sc4Be4Ir10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.6216]
_cell_length_b [9.6216]
_cell_length_c [3.2381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [ZrSc2Be2Ir5]
_chemical_formula_sum '[Zr2 Sc4 Be4 Ir10]'
_cell_volume [299.7666]
_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  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  4  0.1754  0.6754  0.0000  1.0
  Be  Be2  4  0.1203  0.3797  0.0000  1.0
  Ir  Ir3  8  0.0710  0.2177  0.5000  1.0
  Ir  Ir4  2  0.0000  0.5000  0.5000  1.0
]