data_LiBe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   136.27
_cell_angle_beta   136.27
_cell_angle_gamma   63.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Ru
_chemical_formula_sum   'Li1 Be2 Ru1'
_cell_volume   40.87
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.76  1.0
  Be  Be1  1  0.0  0.65  0.88  1.0
  Ru  Ru3  1  0.65  0.0  0.88  1.0

data_LiBe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   4.43
_cell_angle_alpha   111.86
_cell_angle_beta   111.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Ru
_chemical_formula_sum   'Li1 Be2 Ru1'
_cell_volume   40.87
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.23  0.88  0.23  1.0
  Be  Be2  1  0.76  0.76  0.76  1.0
  Ru  Ru3  1  0.88  0.23  0.23  1.0

Li Be Be Ru
Li Be Be Ru 0 3 - o - 0 2 o - - 0 1 o o - 