data_HgSb2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2Te
_chemical_formula_sum   'Hg1 Sb2 Te1'
_cell_volume   113.95
_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  0.92  0.0  0.72  1.0
  Sb  Sb1  1  0.0  0.0  0.12  1.0
  Sb  Sb2  1  0.92  0.0  0.66  1.0
  Te  Te3  1  0.0  0.0  0.75  1.0

data_HgSb2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2Te
_chemical_formula_sum   'Hg1 Sb2 Te1'
_cell_volume   113.95
_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  0.92  0.0  0.72  1.0
  Sb  Sb1  1  0.0  0.0  0.12  1.0
  Sb  Sb2  1  0.92  0.0  0.66  1.0
  Te  Te3  1  0.0  0.0  0.75  1.0

Hg Sb Sb Te
Hg Sb Sb Te 0 3 + o o 0 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 