data_Hg3Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.72
_cell_length_b   9.2
_cell_length_c   9.19
_cell_angle_alpha   79.23
_cell_angle_beta   50.43
_cell_angle_gamma   50.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Te5
_chemical_formula_sum   'Hg6 Te10'
_cell_volume   546.11
_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  0.96  0.42  0.51  1.0
  Hg  Hg1  1  0.99  0.14  0.22  1.0
  Hg  Hg2  1  0.97  0.28  0.49  1.0
  Hg  Hg3  1  0.97  0.28  0.02  1.0
  Hg  Hg4  1  0.97  0.33  0.39  1.0
  Hg  Hg5  1  0.97  0.23  0.39  1.0
  Te  Te6  1  0.96  0.28  0.27  1.0
  Te  Te7  1  0.98  0.28  0.27  1.0
  Te  Te8  1  0.97  0.72  0.75  1.0
  Te  Te9  1  0.97  0.81  0.9  1.0
  Te  Te10  1  0.97  0.85  0.51  1.0
  Te  Te11  1  0.97  0.72  0.98  1.0
  Te  Te12  1  0.97  0.76  0.9  1.0
  Te  Te13  1  0.97  0.84  0.75  1.0
  Te  Te14  1  0.97  0.85  0.98  1.0
  Te  Te15  1  0.97  0.71  0.51  1.0

data_Hg3Te5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.95
_cell_length_b   9.19
_cell_length_c   9.2
_cell_angle_alpha   79.23
_cell_angle_beta   64.41
_cell_angle_gamma   64.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Te5
_chemical_formula_sum   'Hg6 Te10'
_cell_volume   546.11
_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  0.28  0.01  0.74  1.0
  Hg  Hg1  1  0.35  0.8  0.87  1.0
  Hg  Hg2  1  0.6  0.64  0.8  1.0
  Hg  Hg3  1  0.7  0.64  0.69  1.0
  Hg  Hg4  1  0.74  0.54  0.74  1.0
  Hg  Hg5  1  0.9  0.53  0.62  1.0
  Te  Te6  1  0.2  0.52  0.31  1.0
  Te  Te7  1  0.34  0.52  0.17  1.0
  Te  Te8  1  0.44  0.28  0.3  1.0
  Te  Te9  1  0.51  0.77  0.76  1.0
  Te  Te10  1  0.54  0.75  0.73  1.0
  Te  Te11  1  0.56  0.28  0.18  1.0
  Te  Te12  1  0.63  0.13  0.27  1.0
  Te  Te13  1  0.67  0.05  0.31  1.0
  Te  Te14  1  0.68  0.13  0.22  1.0
  Te  Te15  1  0.8  0.05  0.18  1.0

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