data_KSc2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   5.86
_cell_angle_alpha   112.23
_cell_angle_beta   112.23
_cell_angle_gamma   34.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Sb
_chemical_formula_sum   'K1 Sc2 Sb1'
_cell_volume   125.41
_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  K0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.17  0.0  0.73  1.0
  Sc  Sc3  1  0.82  0.0  0.65  1.0
  Sb  Sb1  1  1.0  0.0  0.69  1.0

data_KSc2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.86
_cell_length_c   6.44
_cell_angle_alpha   112.23
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Sb
_chemical_formula_sum   'K1 Sc2 Sb1'
_cell_volume   125.41
_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  K0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.65  0.82  1.0
  Sc  Sc2  1  0.0  0.73  0.17  1.0
  Sb  Sb3  1  0.0  0.69  1.0  1.0

K Sc Sc Sb
K Sc Sc Sb 0 3 - o - 0 2 - o - 1 3 - o o 2 3 o o o 