data_KBaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaSc2
_chemical_formula_sum   'K1 Ba1 Sc2'
_cell_volume   156.02
_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  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.0  0.0  0.08  1.0
  Sc  Sc2  1  0.79  0.79  0.29  1.0
  Sc  Sc3  1  0.79  0.79  0.87  1.0

data_KBaSc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaSc2
_chemical_formula_sum   'K2 Ba2 Sc4'
_cell_volume   312.03
_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  2  0.0  0.0  0.08  1.0
  Sc  Sc2  2  0.29  0.5  0.29  1.0
  Sc  Sc3  2  0.29  0.5  0.87  1.0

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