data_HfZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrB
_chemical_formula_sum   'Hf1 Zr1 B1'
_cell_volume   55.68
_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  0.71  0.99  0.3  1.0
  Zr  Zr2  1  0.0  0.97  0.2  1.0
  B  B0  1  0.0  0.0  0.01  1.0

data_HfZrB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.42
_cell_length_b   5.92
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZrB
_chemical_formula_sum   'Hf2 Zr2 B2'
_cell_volume   111.35
_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  2  0.21  0.5  0.3  1.0
  Zr  Zr1  2  0.01  0.0  0.2  1.0
  B  B2  2  0.49  0.5  0.01  1.0

Hf Zr B
Hf Zr B 0 1 + o o 1 2 o + o 