data_Li2HfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfCr
_chemical_formula_sum   'Li2 Hf1 Cr1'
_cell_volume   67.05
_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  Li2  1  0.45  0.0  0.87  1.0
  Li  Li3  1  0.45  0.0  0.37  1.0
  Hf  Hf1  1  0.0  0.0  0.12  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Li2HfCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   10.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfCr
_chemical_formula_sum   'Li2 Hf1 Cr1'
_cell_volume   67.05
_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  0.45  0.0  0.37  1.0
  Li  Li1  1  0.45  0.0  0.87  1.0
  Hf  Hf2  1  0.0  0.0  0.12  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Li Li Hf Cr
Li Li Hf Cr 0 3 o o + 0 3 + o + 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o o 1 2 + o o 2 3 o o o 