data_BaSc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.51
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   94.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ir
_chemical_formula_sum   'Ba1 Sc2 Ir1'
_cell_volume   101.22
_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  0.0  1.0
  Sc  Sc2  1  0.21  0.75  0.74  1.0
  Sc  Sc3  1  0.43  0.75  0.89  1.0
  Ir  Ir1  1  0.65  0.0  0.31  1.0

data_BaSc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.51
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   94.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Ir
_chemical_formula_sum   'Ba1 Sc2 Ir1'
_cell_volume   101.22
_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  0.0  1.0
  Sc  Sc1  1  0.21  0.75  0.74  1.0
  Sc  Sc2  1  0.43  0.75  0.89  1.0
  Ir  Ir3  1  0.65  0.0  0.31  1.0

Ba Sc Sc Ir