data_KCr2Si
_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   152.95
_cell_angle_beta   123.81
_cell_angle_gamma   63.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Si
_chemical_formula_sum   'K1 Cr2 Si1'
_cell_volume   74.94
_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  0.37  0.0  0.89  1.0
  Cr  Cr0  1  0.37  0.0  0.22  1.0
  Cr  Cr1  1  0.0  0.0  0.84  1.0
  Si  Si3  1  0.0  0.0  0.96  1.0

data_KCr2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   5.51
_cell_length_c   5.85
_cell_angle_alpha   118.1
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Si
_chemical_formula_sum   'K1 Cr2 Si1'
_cell_volume   74.94
_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  0.89  0.53  1.0
  Cr  Cr1  1  0.0  0.22  0.85  1.0
  Cr  Cr2  1  0.0  0.84  0.84  1.0
  Si  Si3  1  0.0  0.96  0.96  1.0

K Cr Cr Si
K Cr Cr Si 0 2 o o o 0 1 o o + 1 3 o o - 1 2 o o - 2 3 o o o 
KCr2Si crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KCr2Si cluster. K(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Cr(2) atom. The K(1)-Cr(1) bond length is 1.91 Å. The K(1)-Cr(2) bond length is 2.00 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted L-shaped geometry to one K(1) and one Si(1) atom. The Cr(1)-Si(1) bond length is 1.81 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one K(1) and one Si(1) atom. The Cr(2)-Si(1) bond length is 0.71 Å. Si(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Cr(2) atom.