data_KSc2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   134.19
_cell_angle_beta   134.19
_cell_angle_gamma   66.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Nb
_chemical_formula_sum   'K1 Sc2 Nb1'
_cell_volume   101.28
_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  0.0  0.0  0.88  1.0
  Sc  Sc3  1  0.0  0.28  0.44  1.0
  Nb  Nb1  1  0.28  0.0  0.44  1.0

data_KSc2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.85
_cell_angle_alpha   112.9
_cell_angle_beta   112.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Nb
_chemical_formula_sum   'K1 Sc2 Nb1'
_cell_volume   101.28
_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  0.12  0.0  0.12  1.0
  Sc  Sc2  1  0.83  0.28  0.83  1.0
  Nb  Nb3  1  0.56  0.0  0.83  1.0

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