data_[Ba6In2N2]
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 [P-1]
_cell_length_a [7.2975]
_cell_length_b [7.7802]
_cell_length_c [8.0432]
_cell_angle_alpha [112.8420]
_cell_angle_beta [97.0211]
_cell_angle_gamma [101.3288]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3InN]
_chemical_formula_sum '[Ba6 In2 N2]'
_cell_volume [402.5718]
_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  2  0.0760  0.2128  0.4562  1.0
  Ba  Ba1  2  0.3194  0.1704  0.9493  1.0
  Ba  Ba2  2  0.3846  0.7454  0.3976  1.0
  In  In3  2  0.1110  0.6310  0.9287  1.0
  N  N4  2  0.2695  0.0357  0.6000  1.0
]