data_BaSc2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   135.24
_cell_angle_beta   135.24
_cell_angle_gamma   65.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Sb
_chemical_formula_sum   'Ba1 Sc2 Sb1'
_cell_volume   114.6
_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  0.35  0.0  0.6  1.0
  Sc  Sc2  1  0.0  0.35  0.6  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.2  1.0

data_BaSc2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   6.17
_cell_angle_alpha   112.38
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Sb
_chemical_formula_sum   'Ba1 Sc2 Sb1'
_cell_volume   114.6
_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  0.6  0.25  0.25  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.25  0.6  0.25  1.0
  Sb  Sb3  1  0.2  0.2  0.2  1.0

Ba Sc Sc Sb
Ba Sc Sc Sb 0 3 o o o 1 3 o o o 2 3 o o o 