data_[Mg4Fe4Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7682]
_cell_length_b [12.1107]
_cell_length_c [12.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgFeHgSe3]
_chemical_formula_sum '[Mg4 Fe4 Hg4 Se12]'
_cell_volume [564.0550]
_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
[
  Mg  Mg0  4  0.0000  0.2335  0.2500  1
  Fe  Fe1  4  0.0000  0.4672  0.7500  1
  Hg  Hg2  4  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.0000  0.3509  0.5959  1
  Se  Se4  4  0.0000  0.0961  0.7500  1
]