data_FeHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   3.83
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   102.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgTe2
_chemical_formula_sum   'Fe1 Hg1 Te2'
_cell_volume   114.03
_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
  Fe  Fe0  1  0.64  0.0  0.49  1.0
  Hg  Hg1  1  0.27  0.91  0.47  1.0
  Te  Te2  1  0.08  0.0  0.67  1.0
  Te  Te3  1  0.05  0.91  0.86  1.0

data_FeHgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.27
_cell_length_c   5.79
_cell_angle_alpha   102.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgTe2
_chemical_formula_sum   'Fe1 Hg1 Te2'
_cell_volume   114.03
_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
  Fe  Fe0  1  0.0  0.36  0.51  1.0
  Hg  Hg1  1  0.09  0.73  0.53  1.0
  Te  Te2  1  0.0  0.92  0.33  1.0
  Te  Te3  1  0.09  0.95  0.14  1.0

Fe Hg Te Te
Fe Hg Te Te 0 1 o - o 0 2 + o o 1 2 o + o 2 3 o - o 