data_Hf2ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   145.73
_cell_angle_beta   134.44
_cell_angle_gamma   58.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnB
_chemical_formula_sum   'Hf2 Zn1 B1'
_cell_volume   63.28
_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
  Hf  Hf1  1  0.0  0.1  0.32  1.0
  Hf  Hf2  1  0.0  0.0  0.41  1.0
  Zn  Zn3  1  0.0  0.1  0.25  1.0
  B  B0  1  0.0  0.0  0.21  1.0

data_Hf2ZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.19
_cell_length_c   5.41
_cell_angle_alpha   112.78
_cell_angle_beta   107.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnB
_chemical_formula_sum   'Hf2 Zn1 B1'
_cell_volume   63.28
_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
  Hf  Hf0  1  0.0  0.41  0.41  1.0
  Hf  Hf1  1  0.9  0.22  0.22  1.0
  Zn  Zn2  1  0.9  0.15  0.15  1.0
  B  B3  1  0.0  0.21  0.21  1.0

Hf Hf Zn B
Hf Hf Zn B 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 2 3 o o o 