data_LaBeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   146.35
_cell_angle_beta   132.11
_cell_angle_gamma   59.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeRu2
_chemical_formula_sum   'La1 Be1 Ru2'
_cell_volume   66.88
_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
  La  La1  1  0.0  0.22  0.29  1.0
  Be  Be0  1  0.0  0.0  0.42  1.0
  Ru  Ru2  1  0.0  0.0  0.18  1.0
  Ru  Ru3  1  0.58  0.0  0.6  1.0

data_LaBeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.44
_cell_length_c   5.48
_cell_angle_alpha   113.94
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeRu2
_chemical_formula_sum   'La1 Be1 Ru2'
_cell_volume   66.88
_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
  La  La0  1  0.78  0.07  0.07  1.0
  Be  Be1  1  0.0  0.42  0.42  1.0
  Ru  Ru2  1  0.0  0.18  0.18  1.0
  Ru  Ru3  1  0.0  0.6  0.02  1.0

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