data_Pd2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.07
_cell_angle_alpha   100.53
_cell_angle_beta   100.53
_cell_angle_gamma   35.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2RuBr
_chemical_formula_sum   'Pd2 Ru1 Br1'
_cell_volume   68.35
_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
  Pd  Pd1  1  0.21  0.0  0.86  1.0
  Pd  Pd2  1  0.38  0.0  0.7  1.0
  Ru  Ru3  1  0.05  0.0  0.57  1.0
  Br  Br0  1  0.1  0.0  0.31  1.0

data_Pd2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.87
_cell_length_c   5.07
_cell_angle_alpha   100.53
_cell_angle_beta   90.0
_cell_angle_gamma   107.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2RuBr
_chemical_formula_sum   'Pd2 Ru1 Br1'
_cell_volume   68.35
_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
  Pd  Pd0  1  0.0  0.62  0.3  1.0
  Pd  Pd1  1  0.0  0.79  0.14  1.0
  Ru  Ru2  1  0.0  0.95  0.43  1.0
  Br  Br3  1  0.0  0.9  0.69  1.0

Pd Pd Ru Br
Pd Pd Ru Br 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 