data_KPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   148.23
_cell_angle_beta   130.19
_cell_angle_gamma   60.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPd2Br
_chemical_formula_sum   'K1 Pd2 Br1'
_cell_volume   87.24
_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  0.65  0.0  0.96  1.0
  Pd  Pd3  1  0.0  0.54  0.25  1.0
  Br  Br0  1  0.0  0.0  0.21  1.0

data_KPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.08
_cell_length_c   6.03
_cell_angle_alpha   114.9
_cell_angle_beta   105.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPd2Br
_chemical_formula_sum   'K1 Pd2 Br1'
_cell_volume   87.24
_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  0.68  0.04  0.68  1.0
  Pd  Pd2  1  0.75  0.29  0.29  1.0
  Br  Br3  1  0.79  0.79  0.79  1.0

K Pd Pd Br