data_[Ca9Hg3N2]
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 [P-3m1]
_cell_length_a [7.0440]
_cell_length_b [7.0440]
_cell_length_c [8.6853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca9Hg3N2]
_chemical_formula_sum '[Ca9 Hg3 N2]'
_cell_volume [373.2112]
_cell_formula_units_Z [1]
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  6  0.1744  0.8256  0.6806  1
  Ca  Ca1  3  0.0000  0.5000  0.0000  1
  Hg  Hg2  2  0.3333  0.6667  0.3424  1
  Hg  Hg3  1  0.0000  0.0000  0.0000  1
  N  N4  2  0.3333  0.6667  0.8330  1
]