data_LiHfBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   152.87
_cell_angle_beta   152.87
_cell_angle_gamma   38.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfBe
_chemical_formula_sum   'Li1 Hf1 Be1'
_cell_volume   49.37
_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  0.0  0.0  0.47  1.0
  Hf  Hf1  1  0.0  0.0  0.2  1.0
  Be  Be0  1  0.0  0.0  0.02  1.0

data_LiHfBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiHfBe
_chemical_formula_sum   'Li2 Hf2 Be2'
_cell_volume   98.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.47  0.0  0.47  1.0
  Hf  Hf1  2  0.2  0.0  0.2  1.0
  Be  Be2  2  0.02  0.0  0.02  1.0

Li Hf Be
Li Hf Be 0 1 o o o 1 2 o o o 