#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/14/4031429.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_4031429
loop_
_publ_author_name
'Dewan, J.C.'
'Edwards, A.J.'
'Jones, G.R.'
_publ_section_title
;
 Crystal structures of octacesium and octarubidium docosaniobates
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              968
_journal_page_last               972
_journal_volume                  1978
_journal_year                    1978
_chemical_formula_sum            'Cs4 Nb11 O30'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.53
_cell_length_b                   7.53
_cell_length_c                   43.02
_cell_volume                     2112.472
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Dewan_JCDTBI_1978_329.cif
_cod_data_source_block           Cs4Nb11O30
_cod_database_code               4031429
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-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
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+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
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-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
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Nb1 Nb+5 0.16762 0.33524 0.02888 1 0.0
Nb2 Nb+5 0 0 0.09971 1 0.0
O5 O-2 0.1298 0.2596 0.1747 1 0.0
O2 O-2 0.2498 0.1249 0.1227 1 0.0
O3 O-2 0.285 0.1425 0.0202 1 0.0
Nb3 Nb+5 0.33333 0.16667 0.16667 1 0.0
Cs2 Cs+1 0.3333 0.6667 0.1151 1 0.0
Cs1 Cs+1 0.6667 0.3333 0.0722 1 0.0
O1 O-2 0.1244 0.2488 0.0696 1 0.0
O4 O-2 0.4494 0.8988 0.0313 1 0.0
