data_[Mg4Sc2B4Ir10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.6783]
_cell_length_b [9.6783]
_cell_length_c [2.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2ScB2Ir5]
_chemical_formula_sum '[Mg4 Sc2 B4 Ir10]'
_cell_volume [279.5258]
_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
[
  Mg  Mg0  4  0.1786  0.6786  0.0000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  B  B2  4  0.1231  0.3769  0.0000  1.0
  Ir  Ir3  8  0.0696  0.2226  0.5000  1.0
  Ir  Ir4  2  0.0000  0.5000  0.5000  1.0
]