data_Y2HfCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   138.94
_cell_angle_beta   138.94
_cell_angle_gamma   59.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCl
_chemical_formula_sum   'Y2 Hf1 Cl1'
_cell_volume   106.46
_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  0.46  1.0
  Y  Y3  1  0.0  0.21  0.73  1.0
  Hf  Hf1  1  0.21  0.0  0.73  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Y2HfCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.29
_cell_angle_alpha   110.53
_cell_angle_beta   110.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfCl
_chemical_formula_sum   'Y2 Hf1 Cl1'
_cell_volume   106.46
_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  0.47  0.21  0.47  1.0
  Y  Y1  1  0.54  0.0  0.54  1.0
  Hf  Hf2  1  0.27  0.0  0.47  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Y Y Hf Cl
Y Y Hf Cl 0 1 o o o 0 2 o o o 0 3 o o + 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 