data_K2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.18
_cell_angle_alpha   91.09
_cell_angle_beta   91.09
_cell_angle_gamma   96.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrAs
_chemical_formula_sum   'K2 Cr1 As1'
_cell_volume   106.78
_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  0.44  0.7  0.59  1.0
  K  K3  1  0.44  0.3  0.59  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.04  0.0  0.0  1.0

data_K2CrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.18
_cell_angle_alpha   91.09
_cell_angle_beta   91.09
_cell_angle_gamma   96.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrAs
_chemical_formula_sum   'K2 Cr1 As1'
_cell_volume   106.78
_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  0.44  0.3  0.59  1.0
  K  K1  1  0.44  0.7  0.59  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.04  0.0  0.0  1.0

K K Cr As
K K Cr As 0 1 o o o 2 3 o o o 
K2CrAs crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent K(2), two equivalent Cr(1), and two equivalent As(1) atoms. There is one shorter (1.81 Å) and one longer (2.75 Å) K(1)-K(2) bond length. There is one shorter (3.43 Å) and one longer (4.15 Å) K(1)-Cr(1) bond length. There is one shorter (3.24 Å) and one longer (3.88 Å) K(1)-As(1) bond length. In the second K site, K(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Cr(1), and two equivalent As(1) atoms. The K(2)-Cr(1) bond length is 3.68 Å. There is one shorter (3.10 Å) and one longer (3.69 Å) K(2)-As(1) bond length. Cr(1) is bonded in a single-bond geometry to one K(2), two equivalent K(1), and one As(1) atom. The Cr(1)-As(1) bond length is 0.17 Å. As(1) is bonded in a single-bond geometry to two equivalent K(1), two equivalent K(2), and one Cr(1) atom.