data_BaSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.39
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   95.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ru
_chemical_formula_sum   'Ba1 Sc2 Ru1'
_cell_volume   99.25
_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  0.54  0.0  0.4  1.0
  Sc  Sc2  1  0.55  0.69  0.46  1.0
  Sc  Sc3  1  0.86  0.69  0.34  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_BaSc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.39
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   95.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ru
_chemical_formula_sum   'Ba1 Sc2 Ru1'
_cell_volume   99.25
_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  0.54  0.0  0.4  1.0
  Sc  Sc1  1  0.55  0.69  0.46  1.0
  Sc  Sc2  1  0.86  0.69  0.34  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Sc Sc Ru