#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008526
_chemical_name_systematic
;
Tetrapotassium phyllo-hexaantimonidotetraindate
;
_chemical_formula_structural       'K4 (In4 Sb6)'
_chemical_formula_sum              'In4 K4 Sb6'
_publ_section_title
;
Synthesis and crystal structures of the layered I-III-V Zintl phases,
K~4~In~4~X~6~, where X=As, Sb
;
loop_
_publ_author_name
  'Birdwishtell, T L T'
  'Klein, C L'
  'Jeffries, T'
  'Stevens, E D'
  'O'Connor, C J'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    1
_journal_year                      1991
_journal_page_first                555
_journal_page_last                 558
_journal_issue                     4
_cell_length_a                     15.288(5)
_cell_length_b                     7.544(1)
_cell_length_c                     16.790(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90.54(2)
_cell_angle_gamma                  90
_cell_volume                       1936.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  In3+   3.000
  Sb3-  -3.000
  Sb2-  -2.000
  K1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  In1   In3+   4 e 0.31683(5) 0.2207(1) 0.16490(5) 1.  0 d
  In2   In3+   4 e 0.09279(5) 0.2130(1) 0.22865(5) 1.  0 d
  In3   In3+   4 e 0.81775(5) 0.2375(1) 0.32674(5) 1.  0 d
  In4   In3+   4 e 0.59240(5) 0.2360(1) 0.25969(5) 1.  0 d
  Sb1   Sb3-   4 e 0.97512(5) 0.0365(1) 0.33134(5) 1.  0 d
  Sb2   Sb3-   4 e 0.47880(5) 0.0337(1) 0.15869(5) 1.  0 d
  Sb3   Sb2-   4 e 0.25040(5) 0.2163(1) 0.32216(5) 1.  0 d
  Sb4   Sb3-   4 e 0.33262(5) 0.5638(1) 0.10330(5) 1.  0 d
  Sb5   Sb3-   4 e 0.16193(5) 0.0550(1) 0.08857(5) 1.  0 d
  Sb6   Sb2-   4 e 0.74944(5) 0.3366(1) 0.17317(5) 1.  0 d
  K1    K1+    4 e 0.8585(2) 0.5336(4) 0.0088(2) 1.  0 d
  K2    K1+    4 e 0.6543(2) 0.4492(4) 0.5226(2) 1.  0 d
  K3    K1+    4 e 0.0778(2) 0.5352(4) 0.3887(2) 1.  0 d
  K4    K1+    4 e 0.5582(2) 0.5562(5) 0.1011(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  In1   0.0180(4) -0.0004(3) 0.0007(3) 0.0177(3) 0.0006(3) 0.0184(4)
  In2   0.0166(4) -0.0001(3) 0.0004(3) 0.0186(3) -0.0021(3) 0.0169(4)
  In3   0.0191(4) 0.0005(3) -0.0013(3) 0.0163(3) -0.0002(3) 0.0180(4)
  In4   0.0189(4) -0.0020(3) -0.0012(3) 0.0188(3) 0.0016(3) 0.0186(4)
  Sb1   0.0174(4) -0.0008(3) 0.0001(3) 0.0178(3) 0.0003(3) 0.0157(4)
  Sb2   0.0161(4) -0.0012(3) 0.0001(3) 0.0205(3) -0.0012(3) 0.0170(4)
  Sb3   0.0188(4) 0.0011(3) -0.0018(3) 0.0212(3) -0.0015(3) 0.0151(4)
  Sb4   0.0170(4) -0.0004(3) .0000(3) 0.0164(3) 0.0004(3) 0.0165(4)
  Sb5   0.0190(4) 0.0006(3) -0.0010(3) 0.0187(3) 0.0001(3) 0.0133(4)
  Sb6   0.0203(4) -0.0005(3) 0.0003(4) 0.0199(3) -0.0014(3) 0.0146(4)
  K1    0.0308(14) -0.0008(13) 0.0024(12) 0.0452(15) -0.0005(12) 0.0163(14)
  K2    0.0337(15) 0.0015(12) 0.0040(13) 0.0379(14) 0.0029(12) 0.0225(12)
  K3    0.0309(15) 0.0066(13) -0.0064(13) 0.0496(16) -0.0010(14) 0.0255(16)
  K4    0.0226(14) 0.0066(14) -0.0076(14) 0.0571(18) -0.0078(16) 0.0498(21)
_refine_ls_R_factor_all            0.042
_cod_database_code 1008526