data_[Ni12Hg8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.7539]
_cell_length_b [9.3456]
_cell_length_c [17.9486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ni3(HgSe2)2]
_chemical_formula_sum '[Ni12 Hg8 Se16]'
_cell_volume [965.1639]
_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
[
  Ni  Ni0  8  0.2500  0.2500  0.0000  1.0
  Ni  Ni1  4  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  8  0.0000  0.0000  0.2931  1.0
  Se  Se3  16  0.0000  0.1733  0.0919  1.0
]