data_BeBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   142.25
_cell_angle_beta   122.01
_cell_angle_gamma   71.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBRu2
_chemical_formula_sum   'Be1 B1 Ru2'
_cell_volume   44.95
_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  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.62  1.0
  Ru  Ru2  1  0.0  0.16  0.49  1.0
  Ru  Ru3  1  0.44  0.0  0.13  1.0

data_BeBRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.32
_cell_length_c   4.45
_cell_angle_alpha   119.0
_cell_angle_beta   108.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBRu2
_chemical_formula_sum   'Be1 B1 Ru2'
_cell_volume   44.95
_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
  B  B1  1  0.38  0.38  0.38  1.0
  Ru  Ru2  1  0.31  0.87  0.31  1.0
  Ru  Ru3  1  0.51  0.67  0.67  1.0

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