data_HfPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPdBr2
_chemical_formula_sum   'Hf1 Pd1 Br2'
_cell_volume   99.71
_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  0.36  0.0  0.66  1.0
  Pd  Pd3  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.36  0.0  0.88  1.0
  Br  Br1  1  0.0  0.0  0.66  1.0

data_HfPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPdBr2
_chemical_formula_sum   'Hf1 Pd1 Br2'
_cell_volume   99.71
_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  0.36  0.0  0.66  1.0
  Pd  Pd1  1  0.0  0.0  0.37  1.0
  Br  Br2  1  0.0  0.0  0.66  1.0
  Br  Br3  1  0.36  0.0  0.88  1.0

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