data_[Ba12Hg2N2]
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 [C2/m]
_cell_length_a [8.1794]
_cell_length_b [12.9343]
_cell_length_c [7.5417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6HgN]
_chemical_formula_sum '[Ba12 Hg2 N2]'
_cell_volume [772.7384]
_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  0.1676  0.3482  0.7409  1
  Ba  Ba1  4  0.2384  0.0000  0.6840  1
  Hg  Hg2  2  0.0000  0.0000  0.0000  1
  N  N3  2  0.0000  0.5000  0.5000  1
]