data_[Ba36Hg18N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.6012]
_cell_length_b [14.6012]
_cell_length_c [14.2352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12Hg6N]
_chemical_formula_sum '[Ba36 Hg18 N3]'
_cell_volume [2628.2743]
_cell_formula_units_Z [3]
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  18  0.0334  0.2117  0.3946  1
  Ba  Ba1  18  0.0576  0.1794  0.8848  1
  Hg  Hg2  18  0.0458  0.4370  0.3087  1
  N  N3  3  0.0000  0.0000  0.0000  1
]