data_HgTe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.28
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   104.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2Au
_chemical_formula_sum   'Hg1 Te2 Au1'
_cell_volume   106.33
_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  Hg1  1  0.41  0.0  0.86  1.0
  Te  Te2  1  0.03  0.14  0.32  1.0
  Te  Te3  1  0.78  0.14  0.4  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_HgTe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.35
_cell_length_c   5.92
_cell_angle_alpha   104.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2Au
_chemical_formula_sum   'Hg1 Te2 Au1'
_cell_volume   106.33
_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  0.0  0.59  0.14  1.0
  Te  Te1  1  0.86  0.22  0.6  1.0
  Te  Te2  1  0.86  0.97  0.68  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Hg Te Te Au