data_[Ba14In6N4]
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 [Cmmm]
_cell_length_a [5.5072]
_cell_length_b [28.0753]
_cell_length_c [5.6114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba7In3N2]
_chemical_formula_sum '[Ba14 In6 N4]'
_cell_volume [867.6066]
_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  4  0.0000  0.1022  0.5000  1.0
  Ba  Ba1  4  0.0000  0.1995  0.0000  1.0
  Ba  Ba2  4  0.0000  0.4015  0.0000  1.0
  Ba  Ba3  2  0.0000  0.0000  0.0000  1.0
  In  In4  4  0.0000  0.2895  0.5000  1.0
  In  In5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.0000  0.1090  0.0000  1.0
]