data_HfZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   126.88
_cell_angle_beta   126.88
_cell_angle_gamma   78.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2B
_chemical_formula_sum   'Hf1 Zn2 B1'
_cell_volume   57.4
_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  0.02  0.0  0.75  1.0
  Zn  Zn2  1  0.0  0.0  0.51  1.0
  Zn  Zn3  1  0.0  0.02  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.52
_cell_angle_alpha   116.56
_cell_angle_beta   116.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2B
_chemical_formula_sum   'Hf1 Zn2 B1'
_cell_volume   57.4
_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  0.75  0.73  0.73  1.0
  Zn  Zn1  1  0.51  0.51  0.51  1.0
  Zn  Zn2  1  0.73  0.75  0.73  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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