data_HfPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   131.67
_cell_angle_beta   131.67
_cell_angle_gamma   70.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd2Br
_chemical_formula_sum   'Hf1 Pd2 Br1'
_cell_volume   73.75
_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  Hf1  1  0.0  0.0  0.18  1.0
  Pd  Pd2  1  0.0  0.1  0.09  1.0
  Pd  Pd3  1  0.1  0.0  0.09  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HfPd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   125.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfPd2Br
_chemical_formula_sum   'Hf2 Pd4 Br2'
_cell_volume   147.5
_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
  Hf  Hf0  2  0.32  0.5  0.82  1.0
  Pd  Pd1  4  0.46  0.45  0.01  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Hf Pd Pd Br