data_Ba2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HgTe
_chemical_formula_sum   'Ba2 Hg1 Te1'
_cell_volume   153.13
_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
  Ba  Ba0  1  0.16  0.16  0.02  1.0
  Ba  Ba1  1  0.16  0.16  0.18  1.0
  Hg  Hg2  1  0.0  0.0  0.1  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Ba2HgTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2HgTe
_chemical_formula_sum   'Ba4 Hg2 Te2'
_cell_volume   306.26
_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
  Ba  Ba0  2  0.16  0.0  0.02  1.0
  Ba  Ba1  2  0.16  0.0  0.18  1.0
  Hg  Hg2  2  0.0  0.0  0.1  1.0
  Te  Te3  2  0.0  0.0  0.0  1.0

Ba Ba Hg Te
Ba Ba Hg Te 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 