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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/1/00/13/1001331.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_1001331
loop_
_publ_author_name
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
Cs P₈ W₈ O₄₀: A diphosphate tungsten bronze with octagonal tunnels
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              41
_journal_page_last               48
_journal_paper_doi               10.1016/0022-4596(85)90250-6
_journal_volume                  56
_journal_year                    1985
_chemical_formula_structural     'Cs W8 (P2 O7)4 O12'
_chemical_formula_sum            'Cs O40 P8 W8'
_chemical_name_systematic
;
Caesium tungsten diphosphate oxide (1/8/4/12)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.061(1)
_cell_length_b                   12.319(1)
_cell_length_c                   5.2960(5)
_cell_volume                     852.1
_refine_ls_R_factor_all          0.022
_cod_database_code               1001331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-x,1/2+y,-z
1/2+x,-y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
x,1/2-y,z
1/2-x,y,1/2+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 c 0.2982(3) 0.75 0.245(1) 0.25 0 d
W1 W5+ 8 d 0.15299(1) 0.10007(1) 0.25565(4) 1. 0 d
P1 P5+ 8 d 0.01997 0.62987(9) 0.2338(3) 1. 0 d
O1 O2- 8 d 0.2600(3) 0.4189(3) 0.4855(8) 1. 0 d
O2 O2- 8 d 0.0538(4) 0.3850(4) 0.552(1) 1. 0 d
O3 O2- 8 d 0.0282(4) 0.3818(4) 0.0250(9) 1. 0 d
O4 O2- 4 c 0.1684(3) 0.25 0.255(2) 1. 0 d
O5 O2- 8 d 0.1155(3) 0.5616(3) 0.260(1) 1. 0 d
O6 O2- 4 c 0.0654(4) 0.75 0.253(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
W5+ 4.875
P5+ 5.000
O2- -2.000
