data_BaPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   4.08
_cell_angle_alpha   109.18
_cell_angle_beta   109.18
_cell_angle_gamma   119.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd2Br
_chemical_formula_sum   'Ba1 Pd2 Br1'
_cell_volume   102.72
_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
  Ba  Ba0  1  0.12  0.0  0.0  1.0
  Pd  Pd2  1  0.23  0.66  0.55  1.0
  Pd  Pd3  1  0.23  0.34  0.55  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.74
_cell_length_c   6.16
_cell_angle_alpha   112.5
_cell_angle_beta   109.18
_cell_angle_gamma   90.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd2Br
_chemical_formula_sum   'Ba1 Pd2 Br1'
_cell_volume   102.72
_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
  Ba  Ba0  1  0.0  0.0  0.12  1.0
  Pd  Pd1  1  0.21  0.66  0.89  1.0
  Pd  Pd2  1  0.89  0.34  0.58  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Pd Pd Br
Ba Pd Pd Br 0 3 o o o 0 2 o o o 1 2 o o o 2 3 o o o 