data_HfZn2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   136.56
_cell_angle_beta   131.84
_cell_angle_gamma   66.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Re
_chemical_formula_sum   'Hf1 Zn2 Re1'
_cell_volume   63.95
_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  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.86  0.0  0.13  1.0
  Zn  Zn3  1  0.0  0.05  0.06  1.0
  Re  Re1  1  0.0  0.0  0.19  1.0

data_HfZn2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.1
_cell_length_c   5.02
_cell_angle_alpha   114.08
_cell_angle_beta   111.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Re
_chemical_formula_sum   'Hf1 Zn2 Re1'
_cell_volume   63.95
_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  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.13  0.27  1.0
  Zn  Zn2  1  0.95  0.01  0.01  1.0
  Re  Re3  1  0.0  0.19  0.19  1.0

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