data_[Hg6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [19.5073]
_cell_length_b [8.0626]
_cell_length_c [19.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgSe]
_chemical_formula_sum '[Hg6 Se6]'
_cell_volume [2657.0564]
_cell_formula_units_Z [6]
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
[
  Hg  Hg0  4  0.1100  0.5693  0.2655  1
  Hg  Hg1  2  0.0000  0.0000  0.0000  1
  Se  Se2  4  0.0196  0.6094  0.8589  1
  Se  Se3  2  0.0535  0.7500  0.0898  1
]