data_[Ba36In30N6]
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 [R-3c]
_cell_length_a [8.2793]
_cell_length_b [8.2793]
_cell_length_c [44.7769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba6In5N]
_chemical_formula_sum '[Ba36 In30 N6]'
_cell_volume [2658.1055]
_cell_formula_units_Z [6]
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  36  0.0162  0.5660  0.7013  1
  In  In1  18  0.0000  0.2196  0.7500  1
  In  In2  12  0.0000  0.0000  0.1929  1
  N  N3  6  0.0000  0.0000  0.0000  1
]