data_LaHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   130.36
_cell_angle_beta   130.36
_cell_angle_gamma   72.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Te
_chemical_formula_sum   'La1 Hg2 Te1'
_cell_volume   114.58
_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
  La  La2  1  0.46  0.0  0.36  1.0
  Hg  Hg0  1  0.0  0.46  0.36  1.0
  Hg  Hg1  1  0.0  0.0  0.72  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_LaHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.87
_cell_angle_alpha   114.82
_cell_angle_beta   114.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Te
_chemical_formula_sum   'La1 Hg2 Te1'
_cell_volume   114.58
_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
  La  La0  1  0.64  0.0  0.1  1.0
  Hg  Hg1  1  0.1  0.46  0.1  1.0
  Hg  Hg2  1  0.28  0.0  0.28  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

La Hg Hg Te
La Hg Hg Te 0 3 o o o 0 2 + o o 1 2 o + o 1 3 o o o 2 3 o o + 