The material described by K2VAgSe2 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 12-coordinate geometry to three equivalent K(1), three equivalent V(1), two equivalent Ag(1), and four equivalent Se(1) atoms. V(1) is bonded in a 4-coordinate geometry to six equivalent K(1) and four equivalent Se(1) atoms. Ag(1) is bonded in a 4-coordinate geometry to four equivalent K(1) and two equivalent Se(1) atoms. Se(1) is bonded in a 3-coordinate geometry to four equivalent K(1), two equivalent V(1), and one Ag(1) atom. is represented by the CIF file [CIF]
data_K2VAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.071
_cell_length_b   7.690
_cell_length_c   13.801
_cell_angle_alpha   69.929
_cell_angle_beta   64.069
_cell_angle_gamma   38.300
_symmetry_Int_Tables_number   1
_cell_volume   714.091
_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  0.742  0.180  0.561  1.0
  K  K1  1  0.697  0.820  0.561  1.0
  K  K2  1  0.078  0.180  0.439  1.0
  K  K3  1  0.008  0.320  0.939  1.0
  K  K4  1  0.483  0.820  0.439  1.0
  K  K5  1  0.053  0.680  0.939  1.0
  K  K6  1  0.672  0.320  0.061  1.0
  K  K7  1  0.267  0.680  0.061  1.0
  V  V8  1  0.875  0.250  0.250  1.0
  V  V9  1  0.875  0.750  0.250  1.0
  V  V10  1  0.875  0.250  0.750  1.0
  V  V11  1  0.375  0.750  0.750  1.0
  Ag  Ag12  1  0.375  0.250  0.250  1.0
  Ag  Ag13  1  0.375  0.750  0.250  1.0
  Ag  Ag14  1  0.375  0.250  0.750  1.0
  Ag  Ag15  1  0.875  0.750  0.750  1.0
  Se  Se16  1  0.130  0.219  0.172  1.0
  Se  Se17  1  0.699  0.781  0.172  1.0
  Se  Se18  1  0.651  0.219  0.828  1.0
  Se  Se19  1  0.620  0.281  0.328  1.0
  Se  Se20  1  0.520  0.781  0.828  1.0
  Se  Se21  1  0.051  0.719  0.328  1.0
  Se  Se22  1  0.099  0.281  0.672  1.0
  Se  Se23  1  0.230  0.719  0.672  1.0
[/CIF]
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The material described by K2VAgSe2 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 12-coordinate geometry to three equivalent K(1), three equivalent V(1), two equivalent Ag(1), and four equivalent Se(1) atoms. V(1) is bonded in a 4-coordinate geometry to six equivalent K(1) and four equivalent Se(1) atoms. Ag(1) is bonded in a 4-coordinate geometry to four equivalent K(1) and two equivalent Se(1) atoms. Se(1) is bonded in a 3-coordinate geometry to four equivalent K(1), two equivalent V(1), and one Ag(1) atom. is represented by the CIF file [CIF]
data_K2VAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.071
_cell_length_b   7.690
_cell_length_c   13.801
_cell_angle_alpha   69.929
_cell_angle_beta   64.069
_cell_angle_gamma   38.300
_symmetry_Int_Tables_number   1
_cell_volume   714.091
_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  0.742  0.180  0.561  1.0
  K  K1  1  0.697  0.820  0.561  1.0
  K  K2  1  0.078  0.180  0.439  1.0
  K  K3  1  0.008  0.320  0.939  1.0
  K  K4  1  0.483  0.820  0.439  1.0
  K  K5  1  0.053  0.680  0.939  1.0
  K  K6  1  0.672  0.320  0.061  1.0
  K  K7  1  0.267  0.680  0.061  1.0
  V  V8  1  0.875  0.250  0.250  1.0
  V  V9  1  0.875  0.750  0.250  1.0
  V  V10  1  0.875  0.250  0.750  1.0
  V  V11  1  0.375  0.750  0.750  1.0
  Ag  Ag12  1  0.375  0.250  0.250  1.0
  Ag  Ag13  1  0.375  0.750  0.250  1.0
  Ag  Ag14  1  0.375  0.250  0.750  1.0
  Ag  Ag15  1  0.875  0.750  0.750  1.0
  Se  Se16  1  0.130  0.219  0.172  1.0
  Se  Se17  1  0.699  0.781  0.172  1.0
  Se  Se18  1  0.651  0.219  0.828  1.0
  Se  Se19  1  0.620  0.281  0.328  1.0
  Se  Se20  1  0.520  0.781  0.828  1.0
  Se  Se21  1  0.051  0.719  0.328  1.0
  Se  Se22  1  0.099  0.281  0.672  1.0
  Se  Se23  1  0.230  0.719  0.672  1.0
[/CIF]
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