#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000298.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_1000298
_chemical_name_systematic          'Potassium antimony(V) oxide silicate'
_chemical_formula_structural       'K Sb O (Si O4)'
_chemical_formula_sum              'K O5 Sb Si'
_publ_section_title
;
KSbOSiO~4~: a new isomorphous derivative of KTiOPO~4~
;
loop_
_publ_author_name
  'Crosnier, M P'
  'Guyomard, D'
  'Verbaere, A'
  'Piffard, Y'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                845
_journal_page_last                 854
_cell_length_a                     13.005(1)
_cell_length_b                     6.4748(6)
_cell_length_c                     10.614(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       893.7
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb5+   5.000
  Si4+   4.000
  K1+    1.000
  O2-   -2.000
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
  Sb1   Sb5+   4 a 0.38119(1) 0.5002(2) 0. 1.  0 d
  Sb2   Sb5+   4 a 0.24768(7) 0.2526(2) 0.2488(2) 1.  0 d
  Si1   Si4+   4 a 0.4998(4) 0.3271(3) 0.2488(8) 1.  0 d
  Si2   Si4+   4 a 0.1815(1) 0.5039(9) 0.4994(7) 1.  0 d
  K1    K1+    4 a 0.3816(2) 0.7766(4) 0.3107(2) 1.  0 d
  K2    K1+    4 a 0.1073(2) 0.6962(4) 0.0656(3) 1.  0 d
  O1    O2-    4 a 0.4846(5) 0.491(1) 0.1344(6) 1.  0 d
  O2    O2-    4 a 0.5082(4) 0.4661(8) 0.3765(5) 1.  0 d
  O3    O2-    4 a 0.3966(4) 0.1834(9) 0.2677(5) 1.  0 d
  O4    O2-    4 a 0.5993(5) 0.194(1) 0.2318(6) 1.  0 d
  O5    O2-    4 a 0.1112(5) 0.303(1) 0.5314(5) 1.  0 d
  O6    O2-    4 a 0.1077(5) 0.6979(9) 0.4723(5) 1.  0 d
  O7    O2-    4 a 0.2558(5) 0.5380(9) 0.6188(5) 1.  0 d
  O8    O2-    4 a 0.2626(5) 0.452(1) 0.3849(6) 1.  0 d
  O9    O2-    4 a 0.2229(4) 0.980(1) 0.6322(5) 1.  0 d
  O10   O2-    4 a 0.2286(4) 0.0390(9) 0.3777(5) 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
  Sb1   0.0057(1) 0.0005(8) 0.0007(5) 0.0069(1) 0.0008(2) 0.0043(1)
  Sb2   0.0057(1) -0.0004(2) 0.0003(2) 0.0074(1) -0.0002(2) 0.0044(1)
  Si1   0.0060(6) -0.002(2) -0.0001(7) 0.0086(6) -0.002(3) 0.0063(6)
  Si2   0.0081(6) .000(2) 0.005(2) 0.0060(6) -0.0001(8) 0.0062(6)
  K1    0.024(1) 0.0064(9) 0.0068(9) 0.015(1) 0.0049(9) 0.032(1)
  K2    0.0138(9) 0.0060(9) 0.0001(9) 0.024(1) 0.003(1) 0.036(1)
_refine_ls_R_factor_all            0.026
_cod_database_code 1000298