data_LiHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   4.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgTe2
_chemical_formula_sum   'Li1 Hg1 Te2'
_cell_volume   105.61
_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  Li1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.15  0.0  0.0  1.0
  Te  Te2  1  0.57  0.08  0.01  1.0
  Te  Te3  1  0.57  0.92  0.01  1.0

data_LiHgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   105.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgTe2
_chemical_formula_sum   'Li1 Hg1 Te2'
_cell_volume   105.61
_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  Li0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.15  0.0  1.0
  Te  Te2  1  0.01  0.57  0.08  1.0
  Te  Te3  1  0.01  0.57  0.92  1.0

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