data_MnHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgTe2
_chemical_formula_sum   'Mn1 Hg1 Te2'
_cell_volume   98.84
_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
  Mn  Mn1  1  0.0  0.0  0.77  1.0
  Hg  Hg0  1  0.56  0.56  0.92  1.0
  Te  Te2  1  0.56  0.56  0.21  1.0
  Te  Te3  1  0.0  0.0  0.64  1.0

data_MnHgTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnHgTe2
_chemical_formula_sum   'Mn2 Hg2 Te4'
_cell_volume   197.68
_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
  Mn  Mn0  2  0.0  0.0  0.77  1.0
  Hg  Hg1  2  0.06  0.5  0.92  1.0
  Te  Te2  2  0.0  0.0  0.64  1.0
  Te  Te3  2  0.06  0.5  0.21  1.0

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