data_YHf2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.92
_cell_length_b   10.92
_cell_length_c   10.92
_cell_angle_alpha   17.13
_cell_angle_beta   17.13
_cell_angle_gamma   17.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Zr
_chemical_formula_sum   'Y1 Hf2 Zr1'
_cell_volume   98.55
_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  Y2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.92  1.0
  Hf  Hf1  1  0.0  0.0  0.35  1.0
  Zr  Zr3  1  0.0  0.0  0.14  1.0

data_YHf2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   99.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YHf2Zr
_chemical_formula_sum   'Y2 Hf4 Zr2'
_cell_volume   197.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.08  1.0
  Hf  Hf2  2  0.0  0.0  0.65  1.0
  Zr  Zr3  2  0.0  0.0  0.86  1.0

Y Hf Hf Zr
Y Hf Hf Zr 0 1 o o - 0 3 o o o 2 3 o o o 