data_[Mg4Sn4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3636]
_cell_length_b [3.7844]
_cell_length_c [12.9492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSnHg3]
_chemical_formula_sum '[Mg4 Sn4 Hg12]'
_cell_volume [507.8677]
_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  0.1186  0.2500  0.6412  1.0
  Sn  Sn1  4  0.1272  0.2500  0.0179  1.0
  Hg  Hg2  4  0.1024  0.2500  0.4185  1.0
  Hg  Hg3  4  0.1205  0.7500  0.2182  1.0
  Hg  Hg4  4  0.1280  0.7500  0.8171  1.0
]