data_Hg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   24.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Se
_chemical_formula_sum   'Hg16 Se8'
_cell_volume   679.8
_cell_formula_units_Z   8
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  1  0.0  0.28  0.4  1.0
  Hg  Hg1  1  0.84  0.64  0.96  1.0
  Hg  Hg2  1  0.84  0.64  0.22  1.0
  Hg  Hg3  1  0.0  0.28  0.14  1.0
  Hg  Hg4  1  0.42  0.46  0.18  1.0
  Hg  Hg5  1  0.84  0.0  0.18  1.0
  Hg  Hg6  1  0.58  0.46  0.18  1.0
  Hg  Hg7  1  0.42  0.46  0.0  1.0
  Hg  Hg8  1  0.84  0.0  0.0  1.0
  Hg  Hg9  1  0.58  0.46  0.0  1.0
  Hg  Hg10  1  0.57  0.1  0.27  1.0
  Hg  Hg11  1  0.0  0.63  0.27  1.0
  Hg  Hg12  1  0.43  0.1  0.27  1.0
  Hg  Hg13  1  0.27  0.81  0.09  1.0
  Hg  Hg14  1  0.84  0.29  0.09  1.0
  Hg  Hg15  1  0.41  0.81  0.09  1.0
  Se  Se16  1  0.0  0.0  0.43  1.0
  Se  Se17  1  0.0  0.0  0.93  1.0
  Se  Se18  1  0.0  0.0  0.25  1.0
  Se  Se19  1  0.0  0.0  0.1  1.0
  Se  Se20  1  0.0  0.28  0.18  1.0
  Se  Se21  1  0.84  0.64  0.17  1.0
  Se  Se22  1  0.84  0.64  0.36  1.0
  Se  Se23  1  0.0  0.28  1.0  1.0

data_Hg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   24.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Se
_chemical_formula_sum   'Hg16 Se8'
_cell_volume   679.8
_cell_formula_units_Z   8
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  1  0.0  0.63  0.27  1.0
  Hg  Hg1  1  0.0  0.28  0.14  1.0
  Hg  Hg2  1  0.0  0.28  0.4  1.0
  Hg  Hg3  1  0.27  0.81  0.09  1.0
  Hg  Hg4  1  0.41  0.81  0.09  1.0
  Hg  Hg5  1  0.42  0.46  0.0  1.0
  Hg  Hg6  1  0.42  0.46  0.18  1.0
  Hg  Hg7  1  0.43  0.1  0.27  1.0
  Hg  Hg8  1  0.57  0.1  0.27  1.0
  Hg  Hg9  1  0.58  0.46  0.0  1.0
  Hg  Hg10  1  0.58  0.46  0.18  1.0
  Hg  Hg11  1  0.84  0.0  0.0  1.0
  Hg  Hg12  1  0.84  0.0  0.18  1.0
  Hg  Hg13  1  0.84  0.29  0.09  1.0
  Hg  Hg14  1  0.84  0.64  0.22  1.0
  Hg  Hg15  1  0.84  0.64  0.96  1.0
  Se  Se16  1  0.0  0.0  0.1  1.0
  Se  Se17  1  0.0  0.0  0.25  1.0
  Se  Se18  1  0.0  0.0  0.43  1.0
  Se  Se19  1  0.0  0.0  0.93  1.0
  Se  Se20  1  0.0  0.28  0.18  1.0
  Se  Se21  1  0.0  0.28  1.0  1.0
  Se  Se22  1  0.84  0.64  0.17  1.0
  Se  Se23  1  0.84  0.64  0.36  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Se Se Se Se Se Se Se Se