data_LiHfBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.86
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   103.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfBe2
_chemical_formula_sum   'Li1 Hf1 Be2'
_cell_volume   55.97
_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  0.78  0.0  1.0  1.0
  Hf  Hf2  1  0.02  0.93  0.07  1.0
  Be  Be0  1  0.4  0.93  0.78  1.0
  Be  Be1  1  0.5  0.0  0.14  1.0

data_LiHfBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.86
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   103.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfBe2
_chemical_formula_sum   'Li1 Hf1 Be2'
_cell_volume   55.97
_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  0.78  0.0  1.0  1.0
  Hf  Hf1  1  0.02  0.93  0.07  1.0
  Be  Be2  1  0.4  0.93  0.78  1.0
  Be  Be3  1  0.5  0.0  0.14  1.0

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