data_[Sc4Ir4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [3.4739]
_cell_length_b [11.9659]
_cell_length_c [4.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [ScIrN]
_chemical_formula_sum '[Sc4 Ir4 N4]'
_cell_volume [190.7419]
_cell_formula_units_Z [4]
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
[
  Sc  Sc0  4  0.2500  0.3424  0.4581  1
  Ir  Ir1  4  0.2500  0.0729  0.4086  1
  N  N2  4  0.2500  0.1903  0.6864  1
]