data_[Mg4Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.2012]
_cell_length_b [4.1557]
_cell_length_c [7.1215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgHgS2]
_chemical_formula_sum '[Mg4 Hg4 S8]'
_cell_volume [399.3342]
_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  2  0.1483  0.5000  0.2503  1.0
  Mg  Mg1  2  0.3924  0.0000  0.6575  1.0
  Hg  Hg2  2  0.1434  0.0000  0.7522  1.0
  Hg  Hg3  2  0.4002  0.5000  0.1700  1.0
  S  S4  2  0.0760  0.5000  0.8598  1.0
  S  S5  2  0.0919  0.0000  0.3500  1.0
  S  S6  2  0.3324  0.5000  0.4452  1.0
  S  S7  2  0.3348  0.0000  0.9297  1.0
]