data_HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   8.95
_cell_angle_alpha   95.17
_cell_angle_beta   95.17
_cell_angle_gamma   45.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe
_chemical_formula_sum   'Hg3 Te3'
_cell_volume   190.59
_cell_formula_units_Z   3
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  0.22  0.0  0.76  1.0
  Hg  Hg1  1  0.28  0.0  0.92  1.0
  Hg  Hg2  1  0.28  0.0  0.55  1.0
  Te  Te3  1  0.36  0.0  0.54  1.0
  Te  Te4  1  0.78  0.0  0.99  1.0
  Te  Te5  1  0.29  0.0  0.47  1.0

data_HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   5.49
_cell_length_c   8.95
_cell_angle_alpha   95.17
_cell_angle_beta   90.0
_cell_angle_gamma   112.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe
_chemical_formula_sum   'Hg3 Te3'
_cell_volume   190.59
_cell_formula_units_Z   3
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  0.72  0.45  1.0
  Hg  Hg1  1  0.0  0.72  0.08  1.0
  Hg  Hg2  1  0.0  0.78  0.24  1.0
  Te  Te3  1  0.0  0.22  0.01  1.0
  Te  Te4  1  0.0  0.64  0.46  1.0
  Te  Te5  1  0.0  0.71  0.53  1.0

Hg Hg Hg Te Te Te
Hg Hg Hg Te Te Te 0 1 o o o 0 4 - o o 1 4 o o o 1 4 - o o 2 3 o o o 2 5 o o o 3 5 o o o 