data_LaHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   147.09
_cell_angle_beta   125.76
_cell_angle_gamma   64.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2B
_chemical_formula_sum   'La1 Hf2 B1'
_cell_volume   83.22
_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  0.86  1.0
  Hf  Hf1  1  0.63  0.0  0.74  1.0
  Hf  Hf2  1  0.0  0.62  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaHf2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.25
_cell_length_c   5.76
_cell_angle_alpha   117.12
_cell_angle_beta   106.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf2B
_chemical_formula_sum   'La1 Hf2 B1'
_cell_volume   83.22
_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  La0  1  0.14  0.14  0.14  1.0
  Hf  Hf1  1  0.88  0.5  0.5  1.0
  Hf  Hf2  1  0.89  0.26  0.89  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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