data_Hf2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   136.91
_cell_angle_beta   136.91
_cell_angle_gamma   62.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HgTe
_chemical_formula_sum   'Hf2 Hg1 Te1'
_cell_volume   88.97
_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
  Hf  Hf0  1  0.12  0.0  0.47  1.0
  Hf  Hf1  1  0.0  0.0  0.94  1.0
  Hg  Hg2  1  0.0  0.12  0.47  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Hf2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.78
_cell_angle_alpha   111.54
_cell_angle_beta   111.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HgTe
_chemical_formula_sum   'Hf2 Hg1 Te1'
_cell_volume   88.97
_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
  Hf  Hf0  1  0.06  0.0  0.06  1.0
  Hf  Hf1  1  0.53  0.0  0.65  1.0
  Hg  Hg2  1  0.65  0.12  0.65  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

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