data_HfBeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.21
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeRe2
_chemical_formula_sum   'Hf1 Be1 Re2'
_cell_volume   60.67
_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  0.68  0.11  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.68  0.0  0.15  1.0
  Re  Re3  1  0.0  0.11  0.15  1.0

data_HfBeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.21
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeRe2
_chemical_formula_sum   'Hf1 Be1 Re2'
_cell_volume   60.67
_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  0.68  0.11  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.11  0.15  1.0
  Re  Re3  1  0.68  0.0  0.15  1.0

Hf Be Re Re
Hf Be Re Re 0 2 o o o 1 3 o o o 