data_BaLaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   40.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaRu2
_chemical_formula_sum   'Ba1 La1 Ru2'
_cell_volume   119.68
_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  0.23  1.0
  La  La1  1  0.2  0.0  0.54  1.0
  Ru  Ru2  1  0.0  0.0  0.81  1.0
  Ru  Ru3  1  0.2  0.0  0.86  1.0

data_BaLaRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.49
_cell_length_c   6.46
_cell_angle_alpha   110.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaRu2
_chemical_formula_sum   'Ba1 La1 Ru2'
_cell_volume   119.68
_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  0.23  0.23  1.0
  La  La1  1  0.8  0.54  0.54  1.0
  Ru  Ru2  1  0.0  0.81  0.81  1.0
  Ru  Ru3  1  0.8  0.86  0.86  1.0

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