data_KBa2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Sc
_chemical_formula_sum   'K1 Ba2 Sc1'
_cell_volume   198.62
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.36  0.0  0.2  1.0
  Ba  Ba1  1  0.0  0.36  0.2  1.0
  Sc  Sc3  1  0.36  0.36  0.0  1.0

data_KBa2Sc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBa2Sc
_chemical_formula_sum   'K2 Ba4 Sc2'
_cell_volume   397.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  K  K0  2  0.0  0.0  0.0  1.0
  Ba  Ba1  4  0.18  0.18  0.2  1.0
  Sc  Sc2  2  0.36  0.0  0.0  1.0

K Ba Ba Sc
K Ba Ba Sc 0 2 o o o 0 1 o o o 1 3 o o o 2 3 o o o 