data_FeHgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.18
_cell_length_c   3.07
_cell_angle_alpha   78.2
_cell_angle_beta   77.15
_cell_angle_gamma   24.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgTe
_chemical_formula_sum   'Fe1 Hg1 Te1'
_cell_volume   64.63
_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  0.12  0.22  0.52  1.0
  Hg  Hg1  1  0.12  0.22  0.7  1.0
  Te  Te2  1  0.12  0.22  0.21  1.0

data_FeHgTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   13.72
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   133.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeHgTe
_chemical_formula_sum   'Fe2 Hg2 Te2'
_cell_volume   129.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.12  0.0  0.64  1.0
  Hg  Hg1  2  0.12  0.0  0.82  1.0
  Te  Te2  2  0.12  0.0  0.34  1.0

Fe Hg Te
Fe Hg Te 0 1 o o o 0 2 o o o 