data_[Zr48Hg48N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.9014]
_cell_length_b [12.9014]
_cell_length_c [12.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr3Hg3N]
_chemical_formula_sum '[Zr48 Hg48 N16]'
_cell_volume [2147.3822]
_cell_formula_units_Z [16]
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
[
  Zr  Zr0  48  0.0000  0.0000  0.3240  1
  Hg  Hg1  32  0.0906  0.0906  0.9094  1
  Hg  Hg2  16  0.1250  0.1250  0.1250  1
  N  N3  16  0.1250  0.1250  0.6250  1
]