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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Jolicart, G'
'Leblanc, M'
'Morel, B'
'Dehaudt, Ph'
'Dubois, S'
_publ_section_title
;
Hydrothermal synthesis and structure determination of Cs2 Zr Si6 O15
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              647
_journal_page_last               657
_journal_volume                  33
_journal_year                    1996
_chemical_formula_structural     'Cs2 (Zr Si6 O15)'
_chemical_formula_sum            'Cs2 O15 Si6 Zr'
_chemical_name_systematic        'Dicaesium zirconium hexasilicate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   26.60999(1000)
_cell_length_b                   7.506(2)
_cell_length_c                   11.602(4)
_cell_volume                     2210.9
_refine_ls_R_factor_all          0.08
_cod_database_code               1000423
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_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_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
