data_YHf2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   131.7
_cell_angle_beta   131.7
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Re
_chemical_formula_sum   'Y1 Hf2 Re1'
_cell_volume   84.92
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.2  0.0  0.19  1.0
  Hf  Hf1  1  0.0  0.0  0.39  1.0
  Re  Re2  1  0.0  0.2  0.19  1.0

data_YHf2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.38
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Re
_chemical_formula_sum   'Y1 Hf2 Re1'
_cell_volume   84.92
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.19  0.99  0.99  1.0
  Hf  Hf2  1  0.39  0.39  0.39  1.0
  Re  Re3  1  0.99  0.19  0.99  1.0

Y Hf Hf Re
Y Hf Hf Re 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 