#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002743.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_2002743
loop_
_publ_author_name
'Gressling, T'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein neuer Strukturtyp am Lanthanoid-Oxowolframat Fe Ce (W O4) W2 O8 =
Fe Ce (W O4)3
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              254
_journal_page_last               258
_journal_paper_doi               10.1002/zaac.19966220209
_journal_volume                  622
_journal_year                    1996
_chemical_formula_structural     'Fe Ce (W O4) (W2 O8)'
_chemical_formula_sum            'Ce Fe O12 W3'
_chemical_name_systematic        'Iron cerium tungstate ditungstate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.998(11)
_cell_angle_beta                 96.18(2)
_cell_angle_gamma                98.62(2)
_cell_formula_units_Z            4
_cell_length_a                   7.4859(12)
_cell_length_b                   7.5277(10)
_cell_length_c                   16.502(3)
_cell_volume                     893.6
_refine_ls_R_factor_all          0.1036
_cod_database_code               2002743
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
W1 W6+ 2 i 0.075430(13) 0.789460(11) 0.145350(6) 1. 0 d
W2 W6+ 2 i 0.003090(13) 0.356580(11) 0.139880(6) 1. 0 d
W3 W6+ 2 i 0.478570(14) 0.795790(12) 0.592890(7) 1. 0 d
W4 W6+ 2 i 0.069360(14) 0.287540(12) 0.591610(7) 1. 0 d
W5 W6+ 2 i 0.426830(13) 0.714740(11) 0.850330(6) 1. 0 d
W6 W6+ 2 i 0.487100(13) 0.146610(11) 0.854450(6) 1. 0 d
Fe1 Fe3+ 2 i 0.29311(5) 0.45812(5) 0.99890(3) 1. 0 d
Fe2 Fe3+ 2 i 0.21476(5) 0.04110(5) 0.00040(3) 1. 0 d
Ce1 Ce3+ 2 i 0.38411(2) 0.63763(2) 0.332150(9) 1. 0 d
Ce2 Ce3+ 2 i 0.01445(2) 0.20839(2) 0.333720(9) 1. 0 d
O1 O2- 2 i 0.4267(3) 0.7243(3) 0.4856(2) 1. 0 d
O2 O2- 2 i 0.9991(2) 0.1396(2) 0.06821(11) 1. 0 d
O3 O2- 2 i 0.6240(3) 0.7360(2) 0.93280(12) 1. 0 d
O4 O2- 2 i 0.2512(2) 0.8796(2) 0.07472(11) 1. 0 d
O5 O2- 2 i 0.9788(2) 0.6186(2) 0.20019(12) 1. 0 d
O6 O2- 2 i 0.0687(2) 0.9897(2) 0.21456(12) 1. 0 d
O7 O2- 2 i 0.8739(3) 0.7662(2) 0.06522(13) 1. 0 d
O8 O2- 2 i 0.8277(3) 0.2755(2) 0.20460(13) 1. 0 d
O9 O2- 2 i 0.2527(2) 0.6147(2) 0.92129(12) 1. 0 d
O10 O2- 2 i 0.5260(3) 0.8895(2) 0.79804(13) 1. 0 d
O11 O2- 2 i 0.6779(3) 0.2358(2) 0.79744(13) 1. 0 d
O12 O2- 2 i 0.3806(2) 0.9876(2) 0.92187(12) 1. 0 d
O13 O2- 2 i 0.1195(2) 0.5104(2) 0.07482(12) 1. 0 d
O14 O2- 2 i 0.1812(3) 0.3662(2) 0.22047(13) 1. 0 d
O15 O2- 2 i 0.4546(3) 0.5179(2) 0.78115(14) 1. 0 d
O16 O2- 2 i 0.0468(4) 0.2605(3) 0.4843(2) 1. 0 d
O17 O2- 2 i 0.9293(3) 0.4520(2) 0.63308(13) 1. 0 d
O18 O2- 2 i 0.6483(3) 0.6716(2) 0.63082(13) 1. 0 d
O19 O2- 2 i 0.2776(3) 0.7523(3) 0.6361(2) 1. 0 d
O20 O2- 2 i 0.9891(3) 0.0790(3) 0.6215(2) 1. 0 d
O21 O2- 2 i 0.5707(4) 0.0323(3) 0.6220(2) 1. 0 d
O22 O2- 2 i 0.3036(4) 0.3526(3) 0.6264(2) 1. 0 d
O23 O2- 2 i 0.4983(3) 0.3639(2) 0.93075(12) 1. 0 d
O24 O2- 2 i 0.3063(3) 0.1409(3) 0.7784(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Fe3+ 3.000
Ce3+ 3.000
O2- -2.000
