data_[Sc6Hg2N2]
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 [Pmma]
_cell_length_a [5.4270]
_cell_length_b [6.3004]
_cell_length_c [5.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Sc3HgN]
_chemical_formula_sum '[Sc6 Hg2 N2]'
_cell_volume [187.8989]
_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
[
  Sc  Sc0  4  0.2500  0.2625  0.6717  1
  Sc  Sc1  2  0.2500  0.5000  0.1986  1
  Hg  Hg2  2  0.2500  0.0000  0.1889  1
  N  N3  2  0.0000  0.5000  0.5000  1
]