data_HfPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   8.87
_cell_angle_alpha   101.14
_cell_angle_beta   101.14
_cell_angle_gamma   60.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPdBr2
_chemical_formula_sum   'Hf1 Pd1 Br2'
_cell_volume   105.54
_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  Hf2  1  0.23  0.0  0.92  1.0
  Pd  Pd3  1  0.4  0.0  0.47  1.0
  Br  Br0  1  0.06  0.0  0.76  1.0
  Br  Br1  1  0.09  0.0  0.82  1.0

data_HfPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   8.87
_cell_angle_alpha   78.86
_cell_angle_beta   78.86
_cell_angle_gamma   60.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPdBr2
_chemical_formula_sum   'Hf1 Pd1 Br2'
_cell_volume   105.54
_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  0.77  0.0  0.92  1.0
  Pd  Pd1  1  0.6  0.0  0.47  1.0
  Br  Br2  1  0.91  0.0  0.82  1.0
  Br  Br3  1  0.94  0.0  0.76  1.0

Hf Pd Br Br
Hf Pd Br Br 0 3 o o o 1 1 o + o 1 1 + - o 1 1 + o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 + o o 1 2 o + o 2 3 o o o 