data_2012743
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i85
_journal_page_last  i86
_publ_section_title
;
K~2~SrNb~6~Cl~18~, dipotassium strontium hexaniobium octadecachloride
;
loop_
_publ_author_name
  'Duraisamy, Thirumalai'
  'Lachgar, Abdessadek'
_chemical_name_common  'Niobium chloride'
_chemical_formula_moiety  'Cl18 K2 Nb6 Sr1'
_chemical_formula_sum  'Cl18 K2 Nb6 Sr1'
_chemical_formula_structural  'K2 Sr Nb6 Cl18'
_chemical_formula_iupac  'K2 Sr Nb6 Cl18'
_chemical_formula_weight  1361.4
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3'
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  9.3025(8)
_cell_length_b  9.3025(8)
_cell_length_c  25.9412(18)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1944.1(3)
_cell_formula_units_Z  3
_cell_measurement_temperature  273(2)
_exptl_crystal_density_diffrn  3.488
_diffrn_ambient_temperature  273(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
  Nb 0.16564(4) 0.19468(4) 0.045953(14) 0.00999(12) Uani d . 1 . . Nb
  Sr 0.3333 0.6667 0.1667 0.0152(2) Uani d S 1 . . Sr
  Cl1 0.42185(12) 0.26214(13) -0.00009(4) 0.0164(2) Uani d . 1 . . Cl
  Cl2 0.22717(13) 0.03393(13) 0.10867(4) 0.0164(2) Uani d . 1 . . Cl
  Cl3 0.37873(13) 0.43532(13) 0.10374(4) 0.0194(2) Uani d . 1 . . Cl
  K 0.6667 0.3333 0.11171(10) 0.0403(5) Uani d S 1 . . K
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
  Nb 0.01050(18) 0.01012(19) 0.00911(18) 0.00498(14) -0.00058(12) -0.00084(12)
  Sr 0.0153(3) 0.0153(3) 0.0148(5) 0.00766(15) 0.000 0.000
  Cl1 0.0106(4) 0.0170(5) 0.0174(5) 0.0038(4) 0.0009(4) -0.0026(4)
  Cl2 0.0190(5) 0.0154(5) 0.0142(4) 0.0082(4) -0.0061(4) -0.0007(4)
  Cl3 0.0192(5) 0.0172(5) 0.0193(5) 0.0074(4) -0.0042(4) -0.0070(4)
  K 0.0377(8) 0.0377(8) 0.0454(14) 0.0189(4) 0.000 0.000
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
  Nb Cl1 12 2.4497(11) Yes
  Nb Cl1 . 2.4505(11) yes
  Nb Cl2 . 2.4631(11) yes
  Nb Cl2 2 2.4635(11) yes
  Nb Cl3 . 2.5982(11) yes
  Nb Nb 12 2.9237(6) yes
  Nb Nb 11 2.9237(6) no
  Nb Nb 2 2.9309(7) yes
  Nb Nb 3 2.9309(7) no
  Sr Cl3 3_565 2.8954(11) yes
  Sr Cl3 2_665 2.8954(11) no
  Sr Cl3 15 2.8954(11) no
  Sr Cl3 . 2.8954(11) no
  Sr Cl3 14_455 2.8954(11) no
  Sr Cl3 13_565 2.8954(11) no
  Cl1 Nb 11 2.4497(11) no
  Cl1 K . 3.539(2) no
  Cl2 Nb 3 2.4635(11) no
  Cl2 K 13 3.533(2) no
  Cl2 K . 3.6182(11) no
  Cl3 K . 3.2648(12) no
  K Cl3 3_665 3.2648(12) yes
  K Cl3 2_655 3.2648(12) no
  K Cl2 14 3.533(2) yes
  K Cl2 15 3.533(2) no
  K Cl2 13 3.533(2) no
  K Cl1 2_655 3.539(2) yes
  K Cl1 3_665 3.539(2) no
  K Cl2 2_655 3.6182(11) yes
  K Cl2 3_665 3.6182(11) no