data_[Mn3Hg9S12]
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 [R3m]
_cell_length_a [4.1905]
_cell_length_b [4.1905]
_cell_length_c [40.8602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnHg3S4]
_chemical_formula_sum '[Mn3 Hg9 S12]'
_cell_volume [621.3897]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7509  1
  Hg  Hg1  3  0.0000  0.0000  0.0022  1
  Hg  Hg2  3  0.0000  0.0000  0.2499  1
  Hg  Hg3  3  0.0000  0.0000  0.4970  1
  S  S4  3  0.0000  0.0000  0.1862  1
  S  S5  3  0.0000  0.0000  0.4329  1
  S  S6  3  0.0000  0.0000  0.6921  1
  S  S7  3  0.0000  0.0000  0.9388  1
]