data_[La12Hg6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0067]
_cell_length_b [5.0067]
_cell_length_c [25.5036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La6Hg3N2]
_chemical_formula_sum '[La12 Hg6 N4]'
_cell_volume [639.3042]
_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
[
  La  La0  8  0.0000  0.5000  0.0870  1
  La  La1  4  0.0000  0.0000  0.3016  1
  Hg  Hg2  4  0.0000  0.0000  0.1739  1
  Hg  Hg3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.0000  0.0000  0.3905  1
]