data_KSc2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   152.43
_cell_angle_beta   127.85
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Si
_chemical_formula_sum   'K1 Sc2 Si1'
_cell_volume   111.74
_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  0.85  1.0
  Sc  Sc1  1  0.61  0.0  0.17  1.0
  Sc  Sc2  1  0.0  0.97  0.68  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_KSc2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.94
_cell_length_c   6.75
_cell_angle_alpha   116.08
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Si
_chemical_formula_sum   'K1 Sc2 Si1'
_cell_volume   111.74
_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  0.85  0.85  1.0
  Sc  Sc1  1  0.0  0.17  0.56  1.0
  Sc  Sc2  1  0.03  0.71  0.71  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

K Sc Sc Si
KSc2Si crystallizes in the triclinic P1 space group. K(1) is bonded in a linear geometry to one Sc(1), one Sc(2), and one Si(1) atom. The K(1)-Sc(1) bond length is 3.27 Å. The K(1)-Sc(2) bond length is 0.94 Å. The K(1)-Si(1) bond length is 1.02 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one K(1), one Sc(2), two equivalent Sc(1), and one Si(1) atom. The Sc(1)-Sc(2) bond length is 2.93 Å. Both Sc(1)-Sc(1) bond lengths are 3.22 Å. The Sc(1)-Si(1) bond length is 3.45 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one K(1) and one Sc(1) atom. Si(1) is bonded in a single-bond geometry to one K(1) and one Sc(1) atom.