data_KCr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.4
_cell_length_b   4.96
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   94.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2As
_chemical_formula_sum   'K1 Cr2 As1'
_cell_volume   64.9
_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  K3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.03  0.48  0.46  1.0
  Cr  Cr2  1  0.94  0.48  0.98  1.0
  As  As0  1  0.78  0.0  0.72  1.0

data_KCr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.4
_cell_length_b   4.96
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   94.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2As
_chemical_formula_sum   'K1 Cr2 As1'
_cell_volume   64.9
_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
  Cr  Cr1  1  0.03  0.48  0.46  1.0
  Cr  Cr2  1  0.94  0.48  0.98  1.0
  As  As3  1  0.78  0.0  0.72  1.0

K Cr Cr As
KCr2As crystallizes in the triclinic P1 space group. K(1) is bonded in a distorted single-bond geometry to two equivalent Cr(1), two equivalent Cr(2), and one As(1) atom. There is one shorter (3.47 Å) and one longer (3.61 Å) K(1)-Cr(1) bond length. There is one shorter (2.39 Å) and one longer (2.58 Å) K(1)-Cr(2) bond length. The K(1)-As(1) bond length is 1.57 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 9-coordinate geometry to two equivalent K(1), two equivalent Cr(1), two equivalent Cr(2), and three equivalent As(1) atoms. Both Cr(1)-Cr(1) bond lengths are 2.40 Å. There is one shorter (2.64 Å) and one longer (2.83 Å) Cr(1)-Cr(2) bond length. There are a spread of Cr(1)-As(1) bond distances ranging from 2.85-3.25 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Cr(1) atoms. As(1) is bonded in a single-bond geometry to one K(1) and three equivalent Cr(1) atoms.