data_LiHfAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   138.88
_cell_angle_beta   138.88
_cell_angle_gamma   59.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfAs2
_chemical_formula_sum   'Li1 Hf1 As2'
_cell_volume   69.52
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.92  0.37  1.0
  As  As0  1  0.92  0.0  0.37  1.0
  As  As1  1  0.0  0.0  0.74  1.0

data_LiHfAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.46
_cell_angle_alpha   110.56
_cell_angle_beta   110.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfAs2
_chemical_formula_sum   'Li1 Hf1 As2'
_cell_volume   69.52
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.55  0.92  0.55  1.0
  As  As2  1  0.26  0.0  0.26  1.0
  As  As3  1  0.63  0.0  0.55  1.0

Li Hf As As
Li Hf As As 0 3 o o - 1 2 - + o 1 3 o + o 2 3 + o o 