data_LiHf2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   135.44
_cell_angle_beta   135.44
_cell_angle_gamma   64.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Cr
_chemical_formula_sum   'Li1 Hf2 Cr1'
_cell_volume   69.14
_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  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.41  1.0
  Hf  Hf2  1  0.0  0.98  0.2  1.0
  Cr  Cr0  1  0.98  0.0  0.2  1.0

data_LiHf2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.22
_cell_angle_alpha   112.28
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Cr
_chemical_formula_sum   'Li1 Hf2 Cr1'
_cell_volume   69.14
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.59  0.0  0.59  1.0
  Hf  Hf2  1  0.78  0.98  0.78  1.0
  Cr  Cr3  1  0.8  0.0  0.78  1.0

Li Hf Hf Cr