data_BaBe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   129.11
_cell_angle_beta   129.11
_cell_angle_gamma   74.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Ru
_chemical_formula_sum   'Ba1 Be2 Ru1'
_cell_volume   69.15
_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
  Ba  Ba0  1  0.0  0.0  0.89  1.0
  Be  Be1  1  0.0  0.11  0.95  1.0
  Be  Be2  1  0.11  0.0  0.95  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaBe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   127.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaBe2Ru
_chemical_formula_sum   'Ba2 Be4 Ru2'
_cell_volume   138.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.11  0.0  0.11  1.0
  Be  Be1  4  0.11  0.05  0.16  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

Ba Be Be Ru
Ba Be Be Ru 0 1 o o o 0 2 o o o 0 3 o o + 