data_[Ba12Hg4N4]
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 [23.1163]
_cell_length_b [4.6969]
_cell_length_c [7.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3HgN]
_chemical_formula_sum '[Ba12 Hg4 N4]'
_cell_volume [800.5501]
_cell_formula_units_Z [4]
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  0.0562  0.0000  0.3125  1
  Ba  Ba1  4  0.1562  0.0000  0.8070  1
  Ba  Ba2  4  0.1957  0.5000  0.3554  1
  Hg  Hg3  4  0.0576  0.5000  0.9283  1
  N  N4  4  0.1717  0.0000  0.4950  1
]