data_2012692
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i53
_journal_page_last  i54
_publ_section_title
;
A new quaternary thiophosphate, RbNb~2~(S~2~)~3~(PS~4~)
;
loop_
_publ_author_name
  'Changkeun Kim'
  'Hoseop Yun'
_chemical_formula_moiety  'Nb2 P Rb S10'
_chemical_formula_sum  'Nb2 P Rb S10'
_chemical_formula_structural  'Rb Nb2 (S2)3 (P S4)'
_chemical_formula_iupac  'Rb Nb2 (S2)3 (P S4)'
_chemical_formula_weight  622.86
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  12.773(3)
_cell_length_b  7.529(2)
_cell_length_c  7.108(2)
_cell_angle_alpha  90
_cell_angle_beta  104.37(2)
_cell_angle_gamma  90
_cell_volume  662.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.124
_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
  Rb 0.0101(2) 0.0072(3) -0.2556(3) 0.0450(6) Uani d . 1 . . Rb
  Nb1 -0.00311(10) 0.43829(17) 0.27041(14) 0.0141(4) Uani d . 1 . . Nb
  Nb2 -0.21457(10) 0.56236(17) 0.06501(15) 0.0143(4) Uani d . 1 . . Nb
  P 0.1698(3) 0.0986(5) 0.2953(6) 0.0187(8) Uani d . 1 . . P
  S1 -0.0934(3) 0.3854(6) -0.0850(5) 0.0200(9) Uani d . 1 . . S
  S2 -0.1731(4) 0.3697(6) 0.3633(6) 0.0246(10) Uani d . 1 . . S
  S3 -0.0370(3) 0.6358(6) -0.0172(5) 0.0206(9) Uani d . 1 . . S
  S4 0.1859(3) 0.3577(5) 0.2028(5) 0.0166(8) Uani d . 1 . . S
  S5 0.0990(3) 0.4494(5) 0.6316(6) 0.0203(9) Uani d . 1 . . S
  S6 -0.1280(4) 0.6277(6) 0.4087(5) 0.0237(10) Uani d . 1 . . S
  S7 0.0064(4) 0.0928(5) 0.2770(7) 0.0223(9) Uani d . 1 . . S
  S8 0.1299(3) 0.6617(5) 0.4718(5) 0.0191(8) Uani d . 1 . . S
  S9 -0.2839(4) 0.0878(6) -0.3629(7) 0.0339(10) Uani d . 1 . . S
  S10 0.2590(4) 0.1003(6) 0.5767(6) 0.0237(9) 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
  Rb 0.0682(14) 0.0336(10) 0.0357(9) 0.0020(10) 0.0176(9) 0.0058(8)
  Nb1 0.0143(7) 0.0138(7) 0.0157(7) 0.0004(5) 0.0065(5) 0.0009(5)
  Nb2 0.0152(7) 0.0134(7) 0.0153(7) 0.0006(5) 0.0057(5) 0.0016(5)
  P 0.0169(19) 0.0176(18) 0.0203(18) 0.0004(16) 0.0021(15) -0.0009(15)
  S1 0.024(2) 0.018(2) 0.020(2) 0.0004(17) 0.0100(17) -0.0016(16)
  S2 0.023(2) 0.029(3) 0.024(2) -0.001(2) 0.0111(17) 0.0103(18)
  S3 0.022(2) 0.020(2) 0.021(2) -0.0003(18) 0.0069(16) 0.0049(16)
  S4 0.0170(19) 0.016(2) 0.0177(18) -0.0014(16) 0.0060(15) -0.0009(15)
  S5 0.021(2) 0.022(2) 0.0196(18) 0.0004(16) 0.0088(15) 0.0012(15)
  S6 0.027(2) 0.030(3) 0.0166(19) 0.0077(19) 0.0081(17) -0.0019(16)
  S7 0.0155(19) 0.0153(18) 0.035(2) -0.0027(17) 0.0034(17) 0.0015(18)
  S8 0.0181(18) 0.0144(17) 0.0245(18) 0.0004(15) 0.0046(15) -0.0008(14)
  S9 0.044(3) 0.021(2) 0.040(2) -0.006(2) 0.015(2) 0.0092(18)
  S10 0.024(2) 0.0164(18) 0.0256(19) 0.0013(17) -0.0037(17) 0.0029(17)
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
  Rb S7 1_554 3.372(5) no
  Rb S3 1_545 3.400(4) no
  Rb S9 2 3.403(6) no
  Rb S1 . 3.482(5) no
  Rb S5 1_554 3.669(5) no
  Rb S9 . 3.692(6) no
  Rb S10 1_554 3.728(5) no
  Rb S8 1_544 3.786(4) no
  Rb S7 . 3.852(5) no
  Rb S6 1_544 3.857(5) no
  Rb P . 4.001(4) no
  Nb1 S2 . 2.475(4) yes
  Nb1 S3 . 2.478(4) yes
  Nb1 S6 . 2.515(4) yes
  Nb1 S1 . 2.535(4) yes
  Nb1 S8 . 2.561(4) yes
  Nb1 S5 . 2.576(4) yes
  Nb1 S7 . 2.604(4) yes
  Nb1 S4 . 2.646(4) yes
  Nb1 Nb2 . 2.888(2) yes
  Nb2 S6 . 2.468(4) yes
  Nb2 S1 . 2.475(4) yes
  Nb2 S2 . 2.515(4) yes
  Nb2 S3 . 2.540(4) yes
  Nb2 S5 2_464 2.543(4) yes
  Nb2 S8 2_464 2.565(4) yes
  Nb2 S10 2_464 2.566(4) yes
  Nb2 S4 2_464 2.642(4) yes
  P S9 2 1.979(6) yes
  P S10 . 2.042(6) yes
  P S7 . 2.060(6) yes
  P S4 . 2.085(6) yes
  S1 S3 . 2.034(6) yes
  S2 S6 . 2.029(6) yes
  S3 Rb 1_565 3.400(4) no
  S4 Nb2 2_565 2.642(4) no
  S5 S8 . 2.056(6) yes
  S5 Nb2 2_565 2.543(4) no
  S5 Rb 1_556 3.669(5) no
  S6 Rb 1_566 3.857(5) no
  S7 Rb 1_556 3.372(5) no
  S8 Nb2 2_565 2.565(4) no
  S8 Rb 1_566 3.786(4) no
  S9 P 2_454 1.979(6) no
  S9 Rb 2_454 3.403(6) no
  S10 Nb2 2_565 2.566(4) no
  S10 Rb 1_556 3.728(5) no