data_[Sc12Hg4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.5130]
_cell_length_b [3.2914]
_cell_length_c [10.5614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc3HgN]
_chemical_formula_sum '[Sc12 Hg4 N4]'
_cell_volume [367.3706]
_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
[
  Sc  Sc0  2  0.0409  0.0000  0.7232  1
  Sc  Sc1  2  0.0483  0.5000  0.2330  1
  Sc  Sc2  2  0.1541  0.5000  0.5804  1
  Sc  Sc3  2  0.2913  0.0000  0.4851  1
  Sc  Sc4  2  0.4088  0.5000  0.3537  1
  Sc  Sc5  2  0.4106  0.0000  0.8665  1
  Hg  Hg6  2  0.1577  0.0000  0.0987  1
  Hg  Hg7  2  0.2906  0.5000  0.9753  1
  N  N8  2  0.0940  0.0000  0.4003  1
  N  N9  2  0.4746  0.0000  0.5384  1
]