data_KCa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.01
_cell_length_b   11.01
_cell_length_c   11.01
_cell_angle_alpha   22.91
_cell_angle_beta   22.91
_cell_angle_gamma   22.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2As
_chemical_formula_sum   'K1 Ca2 As1'
_cell_volume   177.27
_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
  Ca  Ca1  1  0.0  0.0  0.83  1.0
  Ca  Ca2  1  0.0  0.0  0.31  1.0
  As  As0  1  0.0  0.0  0.07  1.0

data_KCa2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.57
_cell_length_b   4.37
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   103.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCa2As
_chemical_formula_sum   'K2 Ca4 As2'
_cell_volume   354.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.17  1.0
  Ca  Ca2  2  0.0  0.0  0.69  1.0
  As  As3  2  0.0  0.0  0.93  1.0

K Ca Ca As
KCa2As crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KCa2As clusters. K(1) is bonded in a distorted single-bond geometry to one Ca(1) and one As(1) atom. The K(1)-Ca(1) bond length is 1.84 Å. The K(1)-As(1) bond length is 0.76 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one K(1) atom. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one As(1) atom. The Ca(2)-As(1) bond length is 2.60 Å. As(1) is bonded in a distorted single-bond geometry to one K(1) and one Ca(2) atom.