#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000423.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_1000423
_chemical_name_systematic          'Dicaesium zirconium hexasilicate'
_chemical_formula_structural       'Cs2 (Zr Si6 O15)'
_chemical_formula_sum              'Cs2 O15 Si6 Zr'
_publ_section_title
;
Hydrothermal synthesis and structure determination of Cs2 Zr Si6 O15
;
loop_
_publ_author_name
  'Jolicart, G'
  'Leblanc, M'
  'Morel, B'
  'Dehaudt, Ph'
  'Dubois, S'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    33
_journal_year                      1996
_journal_page_first                647
_journal_page_last                 657
_cell_length_a                     26.60999(1000)
_cell_length_b                     7.506(2)
_cell_length_c                     11.602(4)
_cell_angle_alpha                  90
_cell_angle_beta                   107.43(2)
_cell_angle_gamma                  90
_cell_volume                       2210.9
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Zr4+   4.000
  Si4+   4.000
  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
  Cs1   Cs1+   4 i 0.57556(3) 0. 0.01298(7) 1.  0 d
  Cs2   Cs1+   4 i 0.89700(3) 0. 0.37209(7) 1.  0 d
  Cs3   Cs1+   4 i 0.75285(2) 0. 0.36099(7) 1.  0 d
  Zr1   Zr4+   2 a 0. 0. 0. 1.  0 d
  Zr2   Zr4+   4 i 0.32034(3) 0. 0.35804(7) 1.  0 d
  Si1   Si4+   8 j 0.62801(6) 0.1981(2) 0.3709(1) 1.  0 d
  Si2   Si4+   8 j 0.30620(6) 0.1978(3) 0.0920(2) 1.  0 d
  Si3   Si4+   4 i 0.45800(9) 0. 0.3674(2) 1.  0 d
  Si4   Si4+   4 i 0.13668(8) 0. -0.0027(2) 1.  0 d
  Si5   Si4+   4 i 0.18322(8) 0. 0.2678(2) 1.  0 d
  Si6   Si4+   8 j 0.51238(6) 0.3033(2) 0.2679(2) 1.  0 d
  O1    O2-    8 j 0.6649(2) 0.1972(6) 0.5069(4) 1.  0 d
  O2    O2-    4 i 0.3996(2) 0. 0.3704(7) 1.  0 d
  O3    O2-    4 e 0.25 0.25 0. 1.  0 d
  O4    O2-    2 d 0. 0.5 0.5 1.  0 d
  O5    O2-    8 j 0.8055(2) 0.2970(6) 0.2297(4) 1.  0 d
  O6    O2-    8 j 0.6514(2) 0.3240(7) 0.2859(5) 1.  0 d
  O7    O2-    8 j 0.5692(2) 0.2596(7) 0.3642(4) 1.  0 d
  O8    O2-    4 i 0.6256(3) 0. 0.3096(6) 1.  0 d
  O9    O2-    4 i 0.1813(2) 0. 0.1279(6) 1.  0 d
  O10   O2-    8 j 0.3526(2) 0.3257(8) 0.0740(5) 1.  0 d
  O11   O2-    8 j 0.5135(2) 0.2995(7) 0.1313(4) 1.  0 d
  O12   O2-    4 i 0.3215(3) 0. 0.0550(6) 1.  0 d
  O13   O2-    4 i 0.2414(3) 0. 0.3555(6) 1.  0 d
  O14   O2-    4 i 0.9966(2) 0. 0.3048(6) 1.  0 d
  O15   O2-    8 j 0.4687(2) 0.1710(7) 0.2937(5) 1.  0 d
  O16   O2-    4 i 0.0784(2) 0. 0.0052(7) 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
  Cs1   0.0192(3) 0. 0.0101(3) 0.0321(4) 0. 0.0253(4)
  Cs2   0.0175(3) 0. 0.0126(3) 0.0321(4) 0. 0.0247(4)
  Cs3   0.0149(3) 0. 0.0087(3) 0.0272(4) 0. 0.0324(4)
  Zr1   0.0061(4) 0. 0.0023(4) 0.0076(6) 0. 0.0061(6)
  Zr2   0.0061(3) 0. 0.0012(3) 0.0066(4) 0. 0.0044(4)
  Si1   0.0120(6) -0.0013(6) 0.0016(5) 0.0080(7) 0.0023(6) 0.0059(7)
  Si2   0.0107(6) -0.0024(6) 0.0019(6) 0.0122(8) 0.0034(7) 0.0083(7)
  Si3   0.0053(8) 0. 0.0022(8) 0.005(1) 0. 0.010(1)
  Si4   0.0058(8) 0. 0.0021(7) 0.006(1) 0. 0.004(1)
  Si5   0.0057(8) 0. 0.0016(7) 0.010(1) 0. 0.004(1)
  Si6   0.0118(6) -0.0011(6) 0.0024(5) 0.0083(7) 0.0022(7) 0.0090(7)
  O1    0.016(2) -0.001(2) 0.003(6) 0.011(2) 0.003(2) 0.012(2)
  O2    0.011(3) 0. 0.007(3) 0.034(4) 0. 0.017(4)
  O3    0.012(3) .000(3) -0.003(2) 0.033(4) 0.008(3) 0.015(3)
  O4    0.013(4) 0. .000(4) 0.025(6) 0. 0.020(5)
  O5    0.025(2) -0.001(2) 0.003(2) 0.013(2) -0.004(2) 0.007(2)
  O6    0.038(3) -0.022(2) .000(2) 0.027(3) 0.004(2) 0.013(2)
  O7    0.013(2) 0.008(2) 0.003(2) 0.025(3) 0.002(2) 0.017(2)
  O8    0.025(3) 0. 0.008(3) 0.012(3) 0. 0.011(3)
  O9    0.008(2) 0. 0.005(2) 0.026(4) 0. 0.005(3)
  O10   0.013(2) -0.009(2) -0.004(2) 0.037(3) 0.022(3) 0.030(3)
  O11   0.021(2) 0.001(2) 0.003(2) 0.013(2) 0.003(2) 0.007(2)
  O12   0.019(3) 0. 0.005(2) 0.017(3) 0. 0.010(3)
  O13   0.010(3) 0. 0.005(2) 0.041(5) 0. 0.015(3)
  O14   0.016(3) 0. 0.007(2) 0.007(3) 0. 0.012(3)
  O15   0.023(2) -0.012(2) 0.003(2) 0.025(3) 0.011(2) 0.016(2)
  O16   0.012(3) 0. 0.007(3) 0.026(4) 0. 0.015(4)
_refine_ls_R_factor_all            0.08
_cod_database_code 1000423