data_[Sr12Ir2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1183]
_cell_length_b [12.6936]
_cell_length_c [7.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6IrN]
_chemical_formula_sum '[Sr12 Ir2 N2]'
_cell_volume [613.7775]
_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
[
  Sr  Sr0  8  0.2225  0.3562  0.7356  1.0
  Sr  Sr1  4  0.2433  0.5000  0.2743  1.0
  Ir  Ir2  2  0.0000  0.0000  0.0000  1.0
  N  N3  2  0.0000  0.5000  0.5000  1.0
]