data_Hf2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   137.61
_cell_angle_beta   137.61
_cell_angle_gamma   61.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReB
_chemical_formula_sum   'Hf2 Re1 B1'
_cell_volume   64.79
_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  0.9  0.25  1.0
  Hf  Hf2  1  0.0  0.0  0.51  1.0
  Re  Re3  1  0.9  0.0  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hf2ReB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.24
_cell_angle_alpha   111.19
_cell_angle_beta   111.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReB
_chemical_formula_sum   'Hf2 Re1 B1'
_cell_volume   64.79
_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  0.49  0.0  0.49  1.0
  Hf  Hf1  1  0.64  0.9  0.64  1.0
  Re  Re2  1  0.75  0.0  0.64  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Hf Hf Re B