data_[Sc2Ir2N6]
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 [P2/m]
_cell_length_a [5.5746]
_cell_length_b [3.0361]
_cell_length_c [7.1660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ScIrN3]
_chemical_formula_sum '[Sc2 Ir2 N6]'
_cell_volume [121.2197]
_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
[
  Sc  Sc0  2  0.2528  0.0000  0.6208  1
  Ir  Ir1  2  0.2566  0.5000  0.2768  1
  N  N2  2  0.0366  0.5000  0.0761  1
  N  N3  2  0.4811  0.5000  0.9140  1
  N  N4  1  0.0000  0.5000  0.5000  1
  N  N5  1  0.5000  0.5000  0.5000  1
]