data_Hg8Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   7.96
_cell_angle_alpha   93.63
_cell_angle_beta   93.63
_cell_angle_gamma   150.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg8Se
_chemical_formula_sum   'Hg8 Se1'
_cell_volume   237.29
_cell_formula_units_Z   1
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  0.77  0.23  0.0  1.0
  Hg  Hg1  1  0.23  0.77  0.0  1.0
  Hg  Hg2  1  0.6  0.0  0.0  1.0
  Hg  Hg3  1  0.77  0.77  0.0  1.0
  Hg  Hg4  1  0.0  0.6  0.0  1.0
  Hg  Hg5  1  0.67  0.67  0.0  1.0
  Hg  Hg6  1  0.29  0.0  0.0  1.0
  Hg  Hg7  1  0.0  0.29  0.0  1.0
  Se  Se8  1  0.0  0.0  0.0  1.0

data_Hg8Se
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   15.4
_cell_length_b   15.4
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   Hg8Se
_chemical_formula_sum   'Hg32 Se4'
_cell_volume   949.18
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
  9  'x+1/2, y, z+1/2'
  10  '-x+1/2, -y, z+1/2'
  11  '-x+1/2, y, z+1/2'
  12  'x+1/2, -y, z+1/2'
  13  'x+1/2, y+1/2, z'
  14  '-x+1/2, -y+1/2, z'
  15  '-x+1/2, y+1/2, z'
  16  'x+1/2, -y+1/2, 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  8  0.14  0.0  0.86  1.0
  Hg  Hg1  8  0.2  0.0  0.2  1.0
  Hg  Hg2  8  0.23  0.0  0.0  1.0
  Hg  Hg3  4  0.0  0.0  0.23  1.0
  Hg  Hg4  4  0.0  0.0  0.33  1.0
  Se  Se5  4  0.0  0.0  0.0  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Se
Hg Hg Hg Hg Hg Hg Hg Hg Se 0 2 o o o 0 7 + o o 1 4 o o o 1 6 o + o 2 7 + o o 3 5 o o o 3 8 + + o 4 6 o + o 