The material described by K4Ba2SnAs4 crystallizes in the monoclinic Cc space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Sn(1), one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(3) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(2) atoms. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Sn(1), one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one As(1), two equivalent As(2), and two equivalent As(3) atoms. Sn(1) is bonded in a distorted tetrahedral geometry to one K(1), one Ba(1), one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) is bonded in a 8-coordinate geometry to one K(2), one K(3), one K(4), two equivalent K(1), two equivalent Ba(1), and one Sn(1) atom. In the second As site, As(1) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one Ba(1), one Ba(2), and one Sn(1) atom. In the third As site, As(2) is bonded in a 8-coordinate geometry to one K(1), one K(4), two equivalent K(3), one Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the fourth As site, As(3) is bonded in a 8-coordinate geometry to one K(1), one K(4), two equivalent K(2), one Ba(1), two equivalent Ba(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_K4Ba2SnAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.650
_cell_length_b   10.650
_cell_length_c   8.051
_cell_angle_alpha   89.354
_cell_angle_beta   89.354
_cell_angle_gamma   119.465
_symmetry_Int_Tables_number   1
_cell_volume   794.812
_cell_formula_units_Z   2
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  0.475  0.950  0.381  1.0
  K  K1  1  0.950  0.475  0.881  1.0
  K  K2  1  0.862  0.720  0.194  1.0
  K  K3  1  0.282  0.135  0.208  1.0
  K  K4  1  0.853  0.138  0.202  1.0
  K  K5  1  0.135  0.282  0.708  1.0
  K  K6  1  0.720  0.862  0.694  1.0
  K  K7  1  0.138  0.853  0.702  1.0
  Ba  Ba8  1  0.053  0.529  0.380  1.0
  Ba  Ba9  1  0.477  0.531  0.380  1.0
  Ba  Ba10  1  0.529  0.053  0.880  1.0
  Ba  Ba11  1  0.531  0.477  0.880  1.0
  Sn  Sn12  1  0.664  0.329  0.498  1.0
  Sn  Sn13  1  0.329  0.664  0.998  1.0
  As  As14  1  0.661  0.337  0.162  1.0
  As  As15  1  0.337  0.661  0.662  1.0
  As  As16  1  0.201  0.390  0.115  1.0
  As  As17  1  0.607  0.799  0.094  1.0
  As  As18  1  0.197  0.807  0.103  1.0
  As  As19  1  0.799  0.607  0.594  1.0
  As  As20  1  0.390  0.201  0.615  1.0
  As  As21  1  0.807  0.197  0.603  1.0
[/CIF]
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The material described by K4Ba2SnAs4 crystallizes in the monoclinic Cc space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Sn(1), one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(3) atoms. In the third K site, K(3) is bonded in a 4-coordinate geometry to one As(1), one As(4), and two equivalent As(2) atoms. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one As(1), one As(2), one As(3), and one As(4) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one Sn(1), one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one As(1), two equivalent As(2), and two equivalent As(3) atoms. Sn(1) is bonded in a distorted tetrahedral geometry to one K(1), one Ba(1), one As(1), one As(2), one As(3), and one As(4) atom. There are four inequivalent As sites. In the first As site, As(4) is bonded in a 8-coordinate geometry to one K(2), one K(3), one K(4), two equivalent K(1), two equivalent Ba(1), and one Sn(1) atom. In the second As site, As(1) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one Ba(1), one Ba(2), and one Sn(1) atom. In the third As site, As(2) is bonded in a 8-coordinate geometry to one K(1), one K(4), two equivalent K(3), one Ba(1), two equivalent Ba(2), and one Sn(1) atom. In the fourth As site, As(3) is bonded in a 8-coordinate geometry to one K(1), one K(4), two equivalent K(2), one Ba(1), two equivalent Ba(2), and one Sn(1) atom. is represented by the CIF file [CIF]
data_K4Ba2SnAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.650
_cell_length_b   10.650
_cell_length_c   8.051
_cell_angle_alpha   89.354
_cell_angle_beta   89.354
_cell_angle_gamma   119.465
_symmetry_Int_Tables_number   1
_cell_volume   794.812
_cell_formula_units_Z   2
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  0.475  0.950  0.381  1.0
  K  K1  1  0.950  0.475  0.881  1.0
  K  K2  1  0.862  0.720  0.194  1.0
  K  K3  1  0.282  0.135  0.208  1.0
  K  K4  1  0.853  0.138  0.202  1.0
  K  K5  1  0.135  0.282  0.708  1.0
  K  K6  1  0.720  0.862  0.694  1.0
  K  K7  1  0.138  0.853  0.702  1.0
  Ba  Ba8  1  0.053  0.529  0.380  1.0
  Ba  Ba9  1  0.477  0.531  0.380  1.0
  Ba  Ba10  1  0.529  0.053  0.880  1.0
  Ba  Ba11  1  0.531  0.477  0.880  1.0
  Sn  Sn12  1  0.664  0.329  0.498  1.0
  Sn  Sn13  1  0.329  0.664  0.998  1.0
  As  As14  1  0.661  0.337  0.162  1.0
  As  As15  1  0.337  0.661  0.662  1.0
  As  As16  1  0.201  0.390  0.115  1.0
  As  As17  1  0.607  0.799  0.094  1.0
  As  As18  1  0.197  0.807  0.103  1.0
  As  As19  1  0.799  0.607  0.594  1.0
  As  As20  1  0.390  0.201  0.615  1.0
  As  As21  1  0.807  0.197  0.603  1.0
[/CIF]
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