data_LiHfZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.01
_cell_angle_alpha   114.66
_cell_angle_beta   114.66
_cell_angle_gamma   32.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfZr2
_chemical_formula_sum   'Li1 Hf1 Zr2'
_cell_volume   83.71
_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  0.87  0.0  0.13  1.0
  Hf  Hf0  1  0.29  0.0  0.16  1.0
  Zr  Zr2  1  0.22  0.0  0.11  1.0
  Zr  Zr3  1  0.16  0.0  0.38  1.0

data_LiHfZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.01
_cell_length_c   5.84
_cell_angle_alpha   114.66
_cell_angle_beta   106.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfZr2
_chemical_formula_sum   'Li1 Hf1 Zr2'
_cell_volume   83.71
_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  0.13  0.87  1.0
  Hf  Hf1  1  0.0  0.16  0.29  1.0
  Zr  Zr2  1  0.0  0.11  0.22  1.0
  Zr  Zr3  1  0.0  0.38  0.16  1.0

Li Hf Zr Zr