data_BeIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   3.66
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIrRu2
_chemical_formula_sum   'Be1 Ir1 Ru2'
_cell_volume   52.34
_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  0.68  1.0
  Ir  Ir1  1  0.36  0.83  0.81  1.0
  Ru  Ru2  1  0.0  0.0  0.07  1.0
  Ru  Ru3  1  0.36  0.83  0.32  1.0

data_BeIrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   3.66
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIrRu2
_chemical_formula_sum   'Be1 Ir1 Ru2'
_cell_volume   52.34
_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  0.68  1.0
  Ru  Ru1  1  0.0  0.0  0.07  1.0
  Ru  Ru2  1  0.36  0.83  0.32  1.0
  Ir  Ir3  1  0.36  0.83  0.81  1.0

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