data_LaHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Te
_chemical_formula_sum   'La1 Hg2 Te1'
_cell_volume   114.55
_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  0.29  0.29  0.0  1.0
  Hg  Hg0  1  0.0  0.29  0.72  1.0
  Hg  Hg1  1  0.29  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   Cm
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaHg2Te
_chemical_formula_sum   'La2 Hg4 Te2'
_cell_volume   229.11
_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
  La  La0  2  0.29  0.0  0.0  1.0
  Hg  Hg1  4  0.15  0.15  0.72  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0

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