data_Hg4Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   8.75
_cell_angle_alpha   92.05
_cell_angle_beta   92.05
_cell_angle_gamma   158.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4Se5
_chemical_formula_sum   'Hg4 Se5'
_cell_volume   243.71
_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  0.0  0.03  0.0  1.0
  Hg  Hg1  1  0.0  0.11  0.0  1.0
  Hg  Hg2  1  0.11  0.0  0.0  1.0
  Hg  Hg3  1  0.03  0.0  0.0  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.61  0.39  0.65  1.0
  Se  Se6  1  0.39  0.61  0.65  1.0
  Se  Se7  1  0.68  0.68  0.0  1.0
  Se  Se8  1  0.39  0.39  0.65  1.0

data_Hg4Se5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.3
_cell_length_b   17.18
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg4Se5
_chemical_formula_sum   'Hg8 Se10'
_cell_volume   487.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  4  0.44  0.44  0.0  1.0
  Hg  Hg1  4  0.48  0.48  0.0  1.0
  Se  Se2  4  0.15  0.11  0.65  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0
  Se  Se4  2  0.26  0.0  0.65  1.0
  Se  Se5  2  0.32  0.0  0.0  1.0

Hg Hg Hg Hg Se Se Se Se Se