data_LaHfZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   146.65
_cell_angle_beta   130.22
_cell_angle_gamma   61.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfZn2
_chemical_formula_sum   'La1 Hf1 Zn2'
_cell_volume   86.52
_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  0.0  0.43  1.0
  Hf  Hf0  1  0.0  0.49  0.13  1.0
  Zn  Zn2  1  0.0  0.49  0.8  1.0
  Zn  Zn3  1  0.0  0.0  0.94  1.0

data_LaHfZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.99
_cell_length_c   5.93
_cell_angle_alpha   114.89
_cell_angle_beta   106.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfZn2
_chemical_formula_sum   'La1 Hf1 Zn2'
_cell_volume   86.52
_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  0.0  0.43  0.43  1.0
  Hf  Hf1  1  0.51  0.64  0.64  1.0
  Zn  Zn2  1  0.0  0.94  0.94  1.0
  Zn  Zn3  1  0.51  0.31  0.31  1.0

La Hf Zn Zn
La Hf Zn Zn 0 2 o o o 0 1 o - o 1 3 o o - 1 2 o o - 2 3 o + o 