data_[Ba12In2N2]
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 [8.9502]
_cell_length_b [11.7289]
_cell_length_c [7.2591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6InN]
_chemical_formula_sum '[Ba12 In2 N2]'
_cell_volume [732.6993]
_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  0.1280  0.3373  0.7665  1.0
  Ba  Ba1  4  0.2237  0.0000  0.6110  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  N  N3  2  0.0000  0.5000  0.5000  1.0
]