data_LaHfBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   8.43
_cell_angle_alpha   22.91
_cell_angle_beta   22.91
_cell_angle_gamma   22.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfBe2
_chemical_formula_sum   'La1 Hf1 Be2'
_cell_volume   79.65
_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
  La  La3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.31  1.0
  Be  Be0  1  0.0  0.0  0.91  1.0
  Be  Be1  1  0.0  0.0  0.71  1.0

data_LaHfBe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   3.35
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   103.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaHfBe2
_chemical_formula_sum   'La2 Hf2 Be4'
_cell_volume   159.3
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.69  1.0
  Be  Be2  2  0.0  0.0  0.09  1.0
  Be  Be3  2  0.0  0.0  0.29  1.0

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