data_Cd4HgSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   35.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4HgSe5
_chemical_formula_sum   'Cd8 Hg2 Se10'
_cell_volume   605.43
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.0  0.0  0.6  1.0
  Cd  Cd1  1  0.0  0.0  0.78  1.0
  Cd  Cd2  1  0.0  0.0  0.97  1.0
  Cd  Cd3  1  0.0  0.0  0.16  1.0
  Cd  Cd4  1  0.0  0.0  0.35  1.0
  Cd  Cd5  1  0.0  0.55  0.19  1.0
  Cd  Cd6  1  0.0  0.55  0.38  1.0
  Cd  Cd7  1  0.0  0.55  0.56  1.0
  Hg  Hg8  1  0.0  0.55  0.75  1.0
  Hg  Hg9  1  0.0  0.55  0.93  1.0
  Se  Se10  1  0.0  0.0  0.91  1.0
  Se  Se11  1  0.0  0.0  0.08  1.0
  Se  Se12  1  0.0  0.0  0.27  1.0
  Se  Se13  1  0.0  0.0  0.46  1.0
  Se  Se14  1  0.0  0.0  0.66  1.0
  Se  Se15  1  0.0  0.55  0.49  1.0
  Se  Se16  1  0.0  0.55  0.68  1.0
  Se  Se17  1  0.0  0.55  0.86  1.0
  Se  Se18  1  0.0  0.55  0.03  1.0
  Se  Se19  1  0.0  0.55  0.22  1.0

data_Cd4HgSe5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   7.64
_cell_length_c   35.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd4HgSe5
_chemical_formula_sum   'Cd16 Hg4 Se20'
_cell_volume   1210.86
_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+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
  Cd  Cd0  2  0.0  0.0  0.16  1.0
  Cd  Cd1  2  0.0  0.0  0.35  1.0
  Cd  Cd2  2  0.0  0.0  0.6  1.0
  Cd  Cd3  2  0.0  0.0  0.78  1.0
  Cd  Cd4  2  0.0  0.0  0.97  1.0
  Cd  Cd5  2  0.05  0.5  0.19  1.0
  Cd  Cd6  2  0.05  0.5  0.38  1.0
  Cd  Cd7  2  0.05  0.5  0.56  1.0
  Hg  Hg8  2  0.05  0.5  0.75  1.0
  Hg  Hg9  2  0.05  0.5  0.93  1.0
  Se  Se10  2  0.0  0.0  0.08  1.0
  Se  Se11  2  0.0  0.0  0.27  1.0
  Se  Se12  2  0.0  0.0  0.46  1.0
  Se  Se13  2  0.0  0.0  0.66  1.0
  Se  Se14  2  0.0  0.0  0.91  1.0
  Se  Se15  2  0.05  0.5  0.03  1.0
  Se  Se16  2  0.05  0.5  0.22  1.0
  Se  Se17  2  0.05  0.5  0.49  1.0
  Se  Se18  2  0.05  0.5  0.68  1.0
  Se  Se19  2  0.05  0.5  0.86  1.0

Cd Cd Cd Cd Cd Cd Cd Cd Hg Hg Se Se Se Se Se Se Se Se Se Se