data_LaHfTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfTe
_chemical_formula_sum   'La1 Hf1 Te1'
_cell_volume   84.78
_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  La1  1  0.0  0.91  0.93  1.0
  Hf  Hf0  1  0.52  0.45  0.0  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_LaHfTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfTe
_chemical_formula_sum   'La1 Hf1 Te1'
_cell_volume   84.78
_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  0.93  0.0  0.91  1.0
  Hf  Hf1  1  0.0  0.52  0.45  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

La Hf Te
La Hf Te 0 2 o + + 0 1 o + + 0 1 - o + 1 2 o o o 1 2 + + o 