data_[Ba12In4Br2N2]
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
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1193]
_cell_length_b [8.5831]
_cell_length_c [14.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6In2BrN]
_chemical_formula_sum '[Ba12 In4 Br2 N2]'
_cell_volume [823.4477]
_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  0.1283  0.2263  0.9532  1.0
  Ba  Ba1  4  0.2327  0.6792  0.9538  1.0
  Ba  Ba2  4  0.3166  0.0232  0.7264  1.0
  In  In3  4  0.2220  0.0643  0.2459  1.0
  Br  Br4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]