data_[Mn2Hg2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7618]
_cell_length_b [3.3459]
_cell_length_c [9.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnHgS2]
_chemical_formula_sum '[Mn2 Hg2 S4]'
_cell_volume [173.9684]
_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
[
  Mn  Mn0  2  0.0000  0.5000  0.5000  1
  Hg  Hg1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.2265  0.0000  0.6467  1
]