data_[Ba12In8N16]
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 [Pnna]
_cell_length_a [6.5101]
_cell_length_b [11.3912]
_cell_length_c [10.3241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3(InN2)2]
_chemical_formula_sum '[Ba12 In8 N16]'
_cell_volume [765.6101]
_cell_formula_units_Z [4]
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  0.1114  0.1560  0.5863  1
  Ba  Ba1  4  0.2500  0.0000  0.9042  1
  In  In2  4  0.1506  0.2500  0.2500  1
  In  In3  4  0.2500  0.0000  0.2338  1
  N  N4  8  0.0033  0.5933  0.8367  1
  N  N5  8  0.1221  0.6482  0.3793  1
]