data_KPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPd2Br
_chemical_formula_sum   'K1 Pd2 Br1'
_cell_volume   84.89
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.57  0.33  0.03  1.0
  Pd  Pd3  1  0.57  0.67  0.03  1.0
  Br  Br0  1  0.14  0.0  0.0  1.0

data_KPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   93.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPd2Br
_chemical_formula_sum   'K1 Pd2 Br1'
_cell_volume   84.89
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.03  0.57  0.33  1.0
  Pd  Pd2  1  0.03  0.57  0.67  1.0
  Br  Br3  1  -0.0  0.14  0.0  1.0

K Pd Pd Br
K Pd Pd Br 0 3 o o o 1 2 o o o 