data_Hf2ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   126.46
_cell_angle_beta   126.46
_cell_angle_gamma   79.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnB
_chemical_formula_sum   'Hf2 Zn1 B1'
_cell_volume   62.56
_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  0.09  0.0  0.79  1.0
  Hf  Hf2  1  0.0  0.09  0.79  1.0
  Zn  Zn3  1  0.0  0.0  0.58  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hf2ZnB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   129.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ZnB
_chemical_formula_sum   'Hf4 Zn2 B2'
_cell_volume   125.12
_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
  Hf  Hf0  4  0.45  0.45  0.7  1.0
  Zn  Zn1  2  0.0  0.0  0.58  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Hf Hf Zn B