data_MnHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgTe2
_chemical_formula_sum   'Mn1 Hg1 Te2'
_cell_volume   103.7
_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  0.51  1.0
  Hg  Hg0  1  0.98  0.0  0.54  1.0
  Te  Te2  1  0.98  0.0  0.69  1.0
  Te  Te3  1  0.0  0.0  0.03  1.0

data_MnHgTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   3.97
_cell_length_c   9.84
_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   207.41
_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, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-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  0.51  1.0
  Hg  Hg1  2  0.49  0.5  0.54  1.0
  Te  Te2  2  0.0  0.0  0.03  1.0
  Te  Te3  2  0.49  0.5  0.69  1.0

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