data_LiHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   20.61
_cell_angle_beta   20.61
_cell_angle_gamma   20.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Te
_chemical_formula_sum   'Li1 Hg2 Te1'
_cell_volume   104.62
_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
  Li  Li2  1  0.0  0.0  0.52  1.0
  Hg  Hg0  1  0.0  0.0  0.1  1.0
  Hg  Hg1  1  0.0  0.0  0.06  1.0
  Te  Te3  1  0.0  0.0  0.81  1.0

data_LiHg2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.12
_cell_length_b   3.54
_cell_length_c   9.88
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHg2Te
_chemical_formula_sum   'Li2 Hg4 Te2'
_cell_volume   209.23
_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
  Li  Li0  2  0.0  0.0  0.48  1.0
  Hg  Hg1  2  0.0  0.0  0.9  1.0
  Hg  Hg2  2  0.0  0.0  0.94  1.0
  Te  Te3  2  0.0  0.0  0.19  1.0

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