data_La2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   126.11
_cell_angle_beta   126.11
_cell_angle_gamma   79.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2BiRu
_chemical_formula_sum   'La2 Bi1 Ru1'
_cell_volume   108.71
_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  0.52  0.14  1.0
  La  La2  1  0.52  0.0  0.14  1.0
  Bi  Bi0  1  0.0  0.0  0.27  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_La2BiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   129.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2BiRu
_chemical_formula_sum   'La4 Bi2 Ru2'
_cell_volume   217.42
_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
  La  La0  4  0.24  0.24  0.61  1.0
  Bi  Bi1  2  0.0  0.0  0.27  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

La La Bi Ru
La La Bi Ru 0 2 o + o 0 3 o o o 1 3 o o o 1 2 + o o 2 3 o o o 