data_Hg5Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Te3
_chemical_formula_sum   'Hg10 Te6'
_cell_volume   519.26
_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
  Hg  Hg0  1  0.81  0.77  0.25  1.0
  Hg  Hg1  1  0.0  0.55  0.0  1.0
  Hg  Hg2  1  0.0  0.55  0.25  1.0
  Hg  Hg3  1  0.81  0.77  0.0  1.0
  Hg  Hg4  1  0.29  0.43  0.87  1.0
  Hg  Hg5  1  0.91  0.89  0.62  1.0
  Hg  Hg6  1  0.09  0.89  0.87  1.0
  Hg  Hg7  1  0.43  0.0  0.87  1.0
  Hg  Hg8  1  0.18  0.0  0.62  1.0
  Hg  Hg9  1  0.71  0.43  0.62  1.0
  Te  Te10  1  0.43  0.72  0.87  1.0
  Te  Te11  1  0.76  0.61  0.62  1.0
  Te  Te12  1  0.24  0.61  0.87  1.0
  Te  Te13  1  0.14  0.0  0.87  1.0
  Te  Te14  1  0.47  0.0  0.62  1.0
  Te  Te15  1  0.57  0.72  0.62  1.0

data_Hg5Te3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.49
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Te3
_chemical_formula_sum   'Hg10 Te6'
_cell_volume   519.26
_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
  Hg  Hg0  1  0.0  0.0  0.55  1.0
  Hg  Hg1  1  0.0  0.81  0.77  1.0
  Hg  Hg2  1  0.25  0.0  0.55  1.0
  Hg  Hg3  1  0.25  0.81  0.77  1.0
  Hg  Hg4  1  0.62  0.18  0.0  1.0
  Hg  Hg5  1  0.62  0.71  0.43  1.0
  Hg  Hg6  1  0.62  0.91  0.89  1.0
  Hg  Hg7  1  0.87  0.09  0.89  1.0
  Hg  Hg8  1  0.87  0.29  0.43  1.0
  Hg  Hg9  1  0.87  0.43  0.0  1.0
  Te  Te10  1  0.62  0.47  0.0  1.0
  Te  Te11  1  0.62  0.57  0.72  1.0
  Te  Te12  1  0.62  0.76  0.61  1.0
  Te  Te13  1  0.87  0.14  0.0  1.0
  Te  Te14  1  0.87  0.24  0.61  1.0
  Te  Te15  1  0.87  0.43  0.72  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Te Te Te Te Te Te
Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Te Te Te Te Te Te 0 3 o o o 0 5 o o o 1 2 o o o 3 5 o o - 4 12 o o o 4 10 o o o 5 15 o o o 5 11 o o o 5 13 + + o 5 8 + + o 5 6 + o o 6 13 o + o 6 8 o + o 7 14 o o o 8 13 o o o 9 11 o o o 10 12 o o o 10 15 o o o 