data_[Ba12In4Hg2N2]
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
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0015]
_cell_length_b [9.0388]
_cell_length_c [13.7378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6In2HgN]
_chemical_formula_sum '[Ba12 In4 Hg2 N2]'
_cell_volume [844.1119]
_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  0.1096  0.5317  0.2224  1.0
  Ba  Ba1  4  0.1951  0.2186  0.0539  1.0
  Ba  Ba2  4  0.3476  0.6538  0.0516  1.0
  In  In3  4  0.2935  0.5998  0.7459  1.0
  Hg  Hg4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]