data_[Mn4Hg4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2916]
_cell_length_b [4.5021]
_cell_length_c [13.0254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnHgSe2]
_chemical_formula_sum '[Mn4 Hg4 Se8]'
_cell_volume [465.8443]
_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
[
  Mn  Mn0  4  0.1601  0.2495  0.9905  1
  Hg  Hg1  4  0.1658  0.0781  0.7858  1
  Se  Se2  4  0.1539  0.7477  0.0818  1
  Se  Se3  4  0.4739  0.2474  0.5367  1
]