data_Y2HfBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   148.36
_cell_angle_beta   122.21
_cell_angle_gamma   67.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfBr
_chemical_formula_sum   'Y2 Hf1 Br1'
_cell_volume   110.24
_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  0.72  0.0  0.45  1.0
  Y  Y3  1  0.0  0.05  0.8  1.0
  Hf  Hf1  1  0.0  0.0  0.25  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Y2HfBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   6.1
_cell_length_c   6.31
_cell_angle_alpha   118.9
_cell_angle_beta   105.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfBr
_chemical_formula_sum   'Y2 Hf1 Br1'
_cell_volume   110.24
_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  0.2  0.25  0.25  1.0
  Y  Y1  1  0.27  0.55  0.27  1.0
  Hf  Hf2  1  0.75  0.75  0.75  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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