data_BeRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   7.47
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeRu3
_chemical_formula_sum   'Be4 Ru12'
_cell_volume   199.7
_cell_formula_units_Z   4
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  0.91  0.6  0.84  1.0
  Be  Be1  1  0.42  0.87  0.43  1.0
  Be  Be2  1  0.13  0.6  0.39  1.0
  Be  Be3  1  0.64  0.87  0.98  1.0
  Ru  Ru4  1  0.12  0.6  0.71  1.0
  Ru  Ru5  1  0.65  0.87  0.11  1.0
  Ru  Ru6  1  0.9  0.6  0.7  1.0
  Ru  Ru7  1  0.43  0.87  0.11  1.0
  Ru  Ru8  1  0.08  0.08  0.07  1.0
  Ru  Ru9  1  0.7  0.39  0.66  1.0
  Ru  Ru10  1  0.85  0.13  0.15  1.0
  Ru  Ru11  1  0.48  0.34  0.74  1.0
  Ru  Ru12  1  0.48  0.39  0.74  1.0
  Ru  Ru13  1  0.85  0.08  0.15  1.0
  Ru  Ru14  1  0.7  0.34  0.66  1.0
  Ru  Ru15  1  0.08  0.13  0.07  1.0

data_BeRu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   5.55
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeRu3
_chemical_formula_sum   'Be4 Ru12'
_cell_volume   199.7
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.02  0.14  0.63  1.0
  Be  Be1  2  0.43  0.63  0.37  1.0
  Ru  Ru2  2  0.26  0.42  0.16  1.0
  Ru  Ru3  2  0.26  0.42  0.11  1.0
  Ru  Ru4  2  0.29  0.62  0.37  1.0
  Ru  Ru5  2  0.3  0.85  0.37  1.0
  Ru  Ru6  2  0.34  0.2  0.11  1.0
  Ru  Ru7  2  0.34  0.2  0.16  1.0

Be Be Be Be Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru