The material described by K3Ga3As4 crystallizes in the orthorhombic Pnna space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Ga(1), one Ga(2), two equivalent As(1), and four equivalent As(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one K(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted corner and edge-sharing GaKAs4 tetrahedra. In the second Ga site, Ga(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), one Ga(2), and two equivalent Ga(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(2), four equivalent K(1), one Ga(2), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Ga3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.642
_cell_length_b   10.700
_cell_length_c   15.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1066.907
_cell_formula_units_Z   4
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  0.061  0.380  0.594  1.0
  K  K1  1  0.061  0.120  0.906  1.0
  K  K2  1  0.561  0.880  0.906  1.0
  K  K3  1  0.750  0.080  0.500  1.0
  K  K4  1  0.939  0.880  0.094  1.0
  K  K5  1  0.561  0.620  0.594  1.0
  K  K6  1  0.939  0.620  0.406  1.0
  K  K7  1  0.250  0.580  0.000  1.0
  K  K8  1  0.750  0.420  0.000  1.0
  K  K9  1  0.439  0.380  0.406  1.0
  K  K10  1  0.439  0.120  0.094  1.0
  K  K11  1  0.250  0.920  0.500  1.0
  Ga  Ga12  1  0.402  0.111  0.717  1.0
  Ga  Ga13  1  0.902  0.611  0.783  1.0
  Ga  Ga14  1  0.098  0.389  0.217  1.0
  Ga  Ga15  1  0.402  0.389  0.783  1.0
  Ga  Ga16  1  0.308  0.750  0.750  1.0
  Ga  Ga17  1  0.808  0.250  0.750  1.0
  Ga  Ga18  1  0.598  0.889  0.283  1.0
  Ga  Ga19  1  0.902  0.889  0.717  1.0
  Ga  Ga20  1  0.192  0.750  0.250  1.0
  Ga  Ga21  1  0.692  0.250  0.250  1.0
  Ga  Ga22  1  0.598  0.611  0.217  1.0
  Ga  Ga23  1  0.098  0.111  0.283  1.0
  As  As24  1  0.040  0.095  0.676  1.0
  As  As25  1  0.041  0.806  0.863  1.0
  As  As26  1  0.459  0.806  0.137  1.0
  As  As27  1  0.460  0.405  0.176  1.0
  As  As28  1  0.540  0.595  0.824  1.0
  As  As29  1  0.540  0.905  0.676  1.0
  As  As30  1  0.041  0.694  0.637  1.0
  As  As31  1  0.040  0.405  0.824  1.0
  As  As32  1  0.959  0.194  0.137  1.0
  As  As33  1  0.541  0.194  0.863  1.0
  As  As34  1  0.960  0.905  0.324  1.0
  As  As35  1  0.460  0.095  0.324  1.0
  As  As36  1  0.959  0.306  0.363  1.0
  As  As37  1  0.541  0.306  0.637  1.0
  As  As38  1  0.459  0.694  0.363  1.0
  As  As39  1  0.960  0.595  0.176  1.0
[/CIF]
.
The material described by K3Ga3As4 crystallizes in the orthorhombic Pnna space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Ga(1), one Ga(2), two equivalent As(1), and four equivalent As(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one K(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted corner and edge-sharing GaKAs4 tetrahedra. In the second Ga site, Ga(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), one Ga(2), and two equivalent Ga(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(2), four equivalent K(1), one Ga(2), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Ga3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.642
_cell_length_b   10.700
_cell_length_c   15.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1066.907
_cell_formula_units_Z   4
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  0.061  0.380  0.594  1.0
  K  K1  1  0.061  0.120  0.906  1.0
  K  K2  1  0.561  0.880  0.906  1.0
  K  K3  1  0.750  0.080  0.500  1.0
  K  K4  1  0.939  0.880  0.094  1.0
  K  K5  1  0.561  0.620  0.594  1.0
  K  K6  1  0.939  0.620  0.406  1.0
  K  K7  1  0.250  0.580  0.000  1.0
  K  K8  1  0.750  0.420  0.000  1.0
  K  K9  1  0.439  0.380  0.406  1.0
  K  K10  1  0.439  0.120  0.094  1.0
  K  K11  1  0.250  0.920  0.500  1.0
  Ga  Ga12  1  0.402  0.111  0.717  1.0
  Ga  Ga13  1  0.902  0.611  0.783  1.0
  Ga  Ga14  1  0.098  0.389  0.217  1.0
  Ga  Ga15  1  0.402  0.389  0.783  1.0
  Ga  Ga16  1  0.308  0.750  0.750  1.0
  Ga  Ga17  1  0.808  0.250  0.750  1.0
  Ga  Ga18  1  0.598  0.889  0.283  1.0
  Ga  Ga19  1  0.902  0.889  0.717  1.0
  Ga  Ga20  1  0.192  0.750  0.250  1.0
  Ga  Ga21  1  0.692  0.250  0.250  1.0
  Ga  Ga22  1  0.598  0.611  0.217  1.0
  Ga  Ga23  1  0.098  0.111  0.283  1.0
  As  As24  1  0.040  0.095  0.676  1.0
  As  As25  1  0.041  0.806  0.863  1.0
  As  As26  1  0.459  0.806  0.137  1.0
  As  As27  1  0.460  0.405  0.176  1.0
  As  As28  1  0.540  0.595  0.824  1.0
  As  As29  1  0.540  0.905  0.676  1.0
  As  As30  1  0.041  0.694  0.637  1.0
  As  As31  1  0.040  0.405  0.824  1.0
  As  As32  1  0.959  0.194  0.137  1.0
  As  As33  1  0.541  0.194  0.863  1.0
  As  As34  1  0.960  0.905  0.324  1.0
  As  As35  1  0.460  0.095  0.324  1.0
  As  As36  1  0.959  0.306  0.363  1.0
  As  As37  1  0.541  0.306  0.637  1.0
  As  As38  1  0.459  0.694  0.363  1.0
  As  As39  1  0.960  0.595  0.176  1.0
[/CIF]
.