data_2013735
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i11
_journal_page_last  i13
_publ_section_title
;
K~4~VP~2~S~9~
;
loop_
_publ_author_name
  'Gutzmann, Andreas'
  'N\"ather, Christian'
  'Bensch, Wolfgang'
_chemical_formula_moiety  'K4 + , V P2 S9 4-'
_chemical_formula_sum  'K4 P2 S9 V'
_chemical_formula_iupac  'K4 V P2 S9'
_chemical_formula_weight  557.82
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  19.3587(15)
_cell_length_b  6.7658(5)
_cell_length_c  12.7869(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1674.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  180
_exptl_crystal_density_diffrn  2.212
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  K1 0.78461(9) 0.75120(11) 0.17680(13) 0.0213(4) Uani d . 1 . . K
  K2 0.53614(8) 0.25562(11) 0.52620(14) 0.0191(4) Uani d . 1 . . K
  K3 0.56809(8) 0.74970(10) 0.32833(14) 0.0146(4) Uani d . 1 . . K
  K4 0.31871(8) 0.24486(11) 0.37562(15) 0.0152(4) Uani d . 1 . . K
  V1 0.37499(3) 0.64313(7) 0.60152(17) 0.00844(14) Uani d . 1 . . V
  P1 0.23215(9) 0.74837(11) 0.49990(13) 0.0081(4) Uani d . 1 . . P
  P2 0.51736(9) 0.75168(11) 0.70201(16) 0.0084(4) Uani d . 1 . . P
  S1 0.37527(4) 0.33080(10) 0.6015(2) 0.01332(16) Uani d . 1 . . S
  S2 0.48623(9) 0.74867(11) 0.54470(17) 0.0116(4) Uani d . 1 . . S
  S3 0.41840(9) 0.74967(11) 0.76604(15) 0.0106(4) Uani d . 1 . . S
  S4 0.33215(9) 0.74768(12) 0.43692(14) 0.0124(4) Uani d . 1 . . S
  S5 0.26336(9) 0.74618(12) 0.65663(16) 0.0131(4) Uani d . 1 . . S
  S6 0.18420(6) 0.9981(2) 0.46056(12) 0.0147(3) Uani d . 1 . . S
  S7 0.18266(6) 0.5016(2) 0.45858(12) 0.0160(4) Uani d . 1 . . S
  S8 0.56760(6) 0.5057(2) 0.74575(12) 0.0143(3) Uani d . 1 . . S
  S9 0.56529(6) 1.0025(2) 0.74306(11) 0.0139(3) Uani d . 1 . . S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  K1 0.0179(9) 0.0230(9) 0.0230(11) -0.0025(3) -0.0026(8) 0.0013(3)
  K2 0.0194(9) 0.0208(8) 0.0170(8) 0.0020(3) 0.0026(7) -0.0002(3)
  K3 0.0139(8) 0.0194(9) 0.0104(8) 0.0005(2) 0.0009(6) -0.0010(2)
  K4 0.0155(8) 0.0163(9) 0.0137(9) -0.0016(2) 0.0012(6) -0.0009(3)
  V1 0.0076(2) 0.0099(2) 0.0079(2) 0.00020(19) -0.00045(19) -0.0003(4)
  P1 0.0104(8) 0.0101(9) 0.0039(8) 0.0000(2) -0.0007(8) 0.0003(2)
  P2 0.0053(8) 0.0046(8) 0.0153(10) -0.0004(2) -0.0008(8) 0.0000(3)
  S1 0.0163(3) 0.0088(3) 0.0149(3) 0.0000(3) -0.0036(3) -0.0012(9)
  S2 0.0081(8) 0.0167(9) 0.0101(9) -0.0023(2) 0.0025(8) 0.0004(3)
  S3 0.0087(7) 0.0136(9) 0.0095(8) -0.0011(2) 0.0004(7) -0.0028(2)
  S4 0.0107(7) 0.0190(10) 0.0076(9) 0.0017(3) 0.0014(7) 0.0025(3)
  S5 0.0118(9) 0.0216(10) 0.0058(8) 0.0034(3) -0.0016(8) -0.0011(3)
  S6 0.0135(6) 0.0081(7) 0.0226(8) 0.0017(4) -0.0008(5) 0.0003(7)
  S7 0.0142(7) 0.0091(7) 0.0247(9) -0.0015(4) -0.0017(6) -0.0007(7)
  S8 0.0132(7) 0.0078(7) 0.0218(8) 0.0025(4) -0.0066(5) 0.0029(7)
  S9 0.0140(7) 0.0072(7) 0.0205(8) -0.0030(4) -0.0053(5) -0.0032(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  K1 S1 2_664 3.288(2) y
  K1 S6 2_674 3.300(2) y
  K1 S7 2_664 3.334(2) y
  K1 S4 3_565 3.451(3) y
  K1 S8 4_654 3.454(2) y
  K1 S9 4_644 3.463(2) y
  K1 S5 2_664 3.5005(13) y
  K1 S5 2_674 3.5346(13) y
  K1 K2 4_654 3.9687(12) n
  K1 K4 3 4.2619(17) n
  K1 K4 3_565 4.3039(18) n
  K1 K4 2_664 4.340(3) n
  K2 S1 . 3.299(2) y
  K2 S9 1_545 3.308(2) y
  K2 S8 . 3.334(2) y
  K2 S6 3_565 3.4202(19) y
  K2 S7 3 3.4382(19) y
  K2 S3 2_664 3.441(3) y
  K2 S2 . 3.4810(13) y
  K2 S2 1_545 3.5713(13) y
  K2 K1 4_645 3.9687(12) n
  K2 K3 . 4.2378(18) n
  K2 K3 1_545 4.3013(17) n
  K2 K3 2_665 4.359(3) n
  K3 S1 2_664 3.148(3) y
  K3 S2 . 3.188(3) y
  K3 S7 3_565 3.244(2) y
  K3 S9 2_674 3.2659(19) y
  K3 S6 3_565 3.274(2) y
  K3 S8 2_664 3.3166(19) y
  K3 S3 2_664 3.4811(12) y
  K3 S3 2_674 3.4894(12) y
  K3 P1 3_565 3.860(2) n
  K3 K2 1_565 4.3013(17) n
  K3 K2 2_664 4.359(3) n
  K4 S1 . 3.143(3) y
  K4 S5 4_544 3.220(3) y
  K4 S8 2_664 3.233(2) y
  K4 S9 2_664 3.274(2) y
  K4 S6 1_545 3.278(2) y
  K4 S7 . 3.329(2) y
  K4 S4 1_545 3.4638(13) y
  K4 S4 . 3.5007(13) y
  K4 K1 3_455 4.2619(17) n
  K4 K1 3_465 4.3039(18) n
  K4 K1 2_665 4.340(3) n
  V1 S1 . 2.1132(9) y
  V1 S4 . 2.370(3) y
  V1 S3 . 2.377(3) y
  V1 S5 . 2.3774(18) y
  V1 S2 . 2.3823(19) y
  P1 S6 . 1.9922(17) y
  P1 S7 . 1.9963(18) y
  P1 S5 . 2.093(3) y
  P1 S4 . 2.097(3) y
  P1 K3 3_465 3.860(2) n
  P2 S9 . 2.0042(17) y
  P2 S8 . 2.0073(17) y
  P2 S3 . 2.083(3) y
  P2 S2 . 2.100(3) y
  S1 K3 2_665 3.148(3) n
  S1 K1 2_665 3.288(2) n
  S2 K2 1_565 3.5713(13) n
  S3 K2 2_665 3.441(3) n
  S3 K3 2_665 3.4811(12) n
  S3 K3 2_675 3.4894(12) n
  S4 K1 3_465 3.451(3) n
  S4 K4 1_565 3.4638(13) n
  S5 K4 4 3.220(3) n
  S5 K1 2_665 3.5005(13) n
  S5 K1 2_675 3.5346(13) n
  S6 K3 3_465 3.274(2) n
  S6 K4 1_565 3.278(2) n
  S6 K1 2_675 3.300(2) n
  S6 K2 3_465 3.4202(19) n
  S7 K3 3_465 3.244(2) n
  S7 K1 2_665 3.334(2) n
  S7 K2 3_455 3.4382(19) n
  S8 K4 2_665 3.233(2) n
  S8 K3 2_665 3.3166(19) n
  S8 K1 4_645 3.454(2) n
  S9 K3 2_675 3.2659(19) n
  S9 K4 2_665 3.274(2) n
  S9 K2 1_565 3.308(2) n
  S9 K1 4_655 3.463(2) n