data_[Ca12Hg8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.8706]
_cell_length_b [8.6926]
_cell_length_c [6.6952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Hg2N]
_chemical_formula_sum '[Ca12 Hg8 N4]'
_cell_volume [632.6528]
_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
[
  Ca  Ca0  8  0.1425  0.0000  0.0000  1.0
  Ca  Ca1  4  0.0000  0.3293  0.7500  1.0
  Hg  Hg2  8  0.1379  0.3307  0.2500  1.0
  N  N3  4  0.0000  0.0704  0.7500  1.0
]