data_[Mn2Hg6S8]
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 [Pmn2_1]
_cell_length_a [8.3097]
_cell_length_b [7.1960]
_cell_length_c [6.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnHg3S4]
_chemical_formula_sum '[Mn2 Hg6 S8]'
_cell_volume [407.0348]
_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  0.1693  0.0030  1
  Hg  Hg1  4  0.2492  0.6687  0.0005  1
  Hg  Hg2  2  0.0000  0.8373  0.5021  1
  S  S3  4  0.2372  0.3258  0.1189  1
  S  S4  2  0.0000  0.1705  0.6511  1
  S  S5  2  0.0000  0.8551  0.1202  1
]