data_Ba2ScRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.3
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScRh
_chemical_formula_sum   'Ba2 Sc1 Rh1'
_cell_volume   131.79
_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  0.26  0.15  0.93  1.0
  Ba  Ba1  1  0.96  0.15  0.95  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Rh  Rh2  1  0.39  0.0  0.44  1.0

data_Ba2ScRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.44
_cell_length_c   7.0
_cell_angle_alpha   100.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScRh
_chemical_formula_sum   'Ba2 Sc1 Rh1'
_cell_volume   131.79
_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  0.85  0.04  0.05  1.0
  Ba  Ba1  1  0.85  0.74  0.07  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.61  0.56  1.0

Ba Ba Sc Rh
Ba Ba Sc Rh 0 2 o o + 0 1 - o o 0 3 o o + 0 3 o o o 1 2 + o + 1 3 + o + 1 3 + o o 1 3 o o o 2 3 o o o 2 3 - o - 3 3 o + o 