data_BePd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   146.67
_cell_angle_beta   127.86
_cell_angle_gamma   63.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2Ru
_chemical_formula_sum   'Be1 Pd2 Ru1'
_cell_volume   53.48
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.2  0.44  1.0
  Pd  Pd2  1  0.43  0.0  0.81  1.0
  Ru  Ru3  1  0.0  0.0  0.25  1.0

data_BePd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.39
_cell_length_c   4.99
_cell_angle_alpha   116.07
_cell_angle_beta   106.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2Ru
_chemical_formula_sum   'Be1 Pd2 Ru1'
_cell_volume   53.48
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.56  0.75  0.75  1.0
  Pd  Pd2  1  0.63  0.19  0.63  1.0
  Ru  Ru3  1  0.75  0.75  0.75  1.0

Be Pd Pd Ru
Be Pd Pd Ru 0 1 o o o 0 3 o o o 0 2 - o - 1 3 o o o 1 2 o o o 1 2 - o - 2 3 o o o 2 3 + o + 