data_HfRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   34.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2B
_chemical_formula_sum   'Hf1 Re2 B1'
_cell_volume   57.76
_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  0.56  0.0  0.47  1.0
  Re  Re2  1  0.0  0.0  0.16  1.0
  Re  Re3  1  0.56  0.0  0.36  1.0
  B  B0  1  0.0  0.0  0.65  1.0

data_HfRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.41
_cell_length_c   5.69
_cell_angle_alpha   107.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2B
_chemical_formula_sum   'Hf1 Re2 B1'
_cell_volume   57.76
_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  0.44  0.47  0.47  1.0
  Re  Re1  1  0.0  0.16  0.16  1.0
  Re  Re2  1  0.44  0.36  0.36  1.0
  B  B3  1  0.0  0.65  0.65  1.0

Hf Re Re B