data_[Ba16In2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1561]
_cell_length_b [9.5894]
_cell_length_c [7.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8InN2]
_chemical_formula_sum '[Ba16 In2 N4]'
_cell_volume [1250.6890]
_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
[
  Ba  Ba0  8  0.1075  0.2093  0.7324  1.0
  Ba  Ba1  4  0.1754  0.0000  0.2948  1.0
  Ba  Ba2  4  0.1813  0.5000  0.2366  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1807  0.0000  0.6307  1.0
]