data_FePdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.84
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePdBr2
_chemical_formula_sum   'Fe1 Pd1 Br2'
_cell_volume   86.95
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.79  0.0  0.16  1.0
  Br  Br0  1  0.81  0.92  0.79  1.0
  Br  Br1  1  0.76  0.92  0.52  1.0

data_FePdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.84
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePdBr2
_chemical_formula_sum   'Fe1 Pd1 Br2'
_cell_volume   86.95
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.79  0.0  0.16  1.0
  Br  Br2  1  0.76  0.92  0.52  1.0
  Br  Br3  1  0.81  0.92  0.79  1.0

Fe Pd Br Br
Fe Pd Br Br 0 2 - - - 0 1 - o o 2 3 o o o 