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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/1/00/00/1000092.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_1000092
loop_
_publ_author_name
'Laligant, Y'
'Le Bail, A'
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
A new structure type in mixed valence fluorinated compounds:
K₅Cr₄²⁺Cr₆³⁺F₃₁
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               158
_journal_paper_doi               10.1016/S0022-4596(05)80070-2
_journal_volume                  85
_journal_year                    1990
_chemical_formula_structural     'K5 Cr4 Cr6 F31'
_chemical_formula_sum            'Cr10 F31 K5'
_chemical_name_systematic
;
Pentapotassium tetrachromium(II) hexachromium fluoride
;
_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                 109.24
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.576(1)
_cell_length_b                   7.6081(6)
_cell_length_c                   32.865(4)
_cell_volume                     5093.5
_refine_ls_R_factor_all          0.04
_cod_database_code               1000092
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
Cr1 Cr2+ 8 j 0.0262(1) 0.2492(2) 0.1989 1. 0 d
Cr2 Cr2+ 8 j 0.3255 0.2517(2) 0.3019 1. 0 d
Cr3 Cr2+ 8 j 0.1379(1) 0.2497(2) 0.4045 1. 0 d
Cr4 Cr2+ 8 j 0.2315(1) 0.2486(2) 0.0946 1. 0 d
Cr5 Cr3+ 8 j 0.0027 0.2495(2) 0.2933 1. 0 d
Cr6 Cr3+ 8 j 0.2099 0.2502(2) 0.2056 1. 0 d
Cr7 Cr3+ 8 j 0.8958 0.2504(2) 0.0978 1. 0 d
Cr8 Cr3+ 8 j 0.2986 0.2486(2) 0.4023 1. 0 d
Cr9 Cr3+ 8 j 0.0784 0.2501(2) 0.4875 1. 0 d
Cr10 Cr3+ 8 j 0.0907 0.2504(2) 0.0121 1. 0 d
K1 K1+ 4 i 0.2594(1) 0. 0.5033(1) 1. 0 d
K2 K1+ 4 i 0.2531(1) 0. -0.0051(1) 1. 0 d
K3 K1+ 4 i 0.8499(1) 0. 0.1927(1) 1. 0 d
K4 K1+ 4 i 0.8658(1) 0.5 0.2040(1) 1. 0 d
K5 K1+ 4 i 0.1505(1) 0. 0.3008(1) 1. 0 d
K6 K1+ 4 i 0.1695(1) 0.5 0.3005(1) 1. 0 d
K7 K1+ 4 i 0.9562(1) 0. 0.3925(1) 1. 0 d
K8 K1+ 4 i 0.9563(2) 0.5 0.3781(1) 1. 0 d
K9 K1+ 4 i 0.0768(2) 0. 0.1141(1) 1. 0 d
K10 K1+ 4 i 0.0566(2) 0.5 0.1121(1) 1. 0 d
F1 F1- 4 i 0.0432(4) 0. 0.2069(2) 1. 0 d
F2 F1- 4 i 0.0097(4) 0.5 0.1906(2) 1. 0 d
F3 F1- 4 i 0.3425(3) 0. 0.3039(2) 1. 0 d
F4 F1- 4 i 0.3040(3) 0.5 0.3018(2) 1. 0 d
F5 F1- 4 i 0.1288(4) 0. 0.3935(3) 1. 0 d
F6 F1- 4 i 0.1490(3) 0.5 0.4146(2) 1. 0 d
F7 F1- 4 i 0.2221(4) 0. 0.1035(2) 1. 0 d
F8 F1- 4 i 0.2377(3) 0.5 0.0860(2) 1. 0 d
F9 F1- 4 i 0.0227(3) 0. 0.2983(2) 1. 0 d
F10 F1- 4 i 0.9841(3) 0.5 0.2891(2) 1. 0 d
F11 F1- 4 i 0.2136(3) 0. 0.1964(2) 1. 0 d
F12 F1- 4 i 0.2086(3) 0.5 0.2140(2) 1. 0 d
F13 F1- 4 i 0.8839(3) 0. 0.0971(2) 1. 0 d
F14 F1- 4 i 0.9121(3) 0.5 0.0972(2) 1. 0 d
F15 F1- 4 i 0.3121(3) 0. 0.4059(2) 1. 0 d
F16 F1- 4 i 0.2905(3) 0.5 0.3994(2) 1. 0 d
F17 F1- 4 i 0.0587(3) 0. 0.4832(2) 1. 0 d
F18 F1- 4 i 0.0981(3) 0.5 0.4925(2) 1. 0 d
F19 F1- 4 i 0.0769(3) 0. 0.0167(2) 1. 0 d
F20 F1- 4 i 0.1054(3) 0.5 0.0073(2) 1. 0 d
F21 F1- 8 j 0.0659(2) 0.2806(5) 0.2639(1) 1. 0 d
F22 F1- 8 j 0.3030(2) 0.2496(7) 0.2369(1) 1. 0 d
F23 F1- 8 j 0.8675(2) 0.2657(7) 0.1451(1) 1. 0 d
F24 F1- 8 j 0.2240(2) 0.2342(7) 0.3542(1) 1. 0 d
F25 F1- 8 j 0.9857(2) 0.2200(6) 0.1342(1) 1. 0 d
F26 F1- 8 j 0.3540(2) 0.2596(7) 0.3671(1) 1. 0 d
F27 F1- 8 j 0.8087(2) 0.2811(6) 0.0622(1) 1. 0 d
F28 F1- 8 j 0.2454(2) 0.2339(7) 0.4372(1) 1. 0 d
F29 F1- 8 j 0.1998(2) 0.2214(7) 0.2592(1) 1. 0 d
F30 F1- 8 j 0.9420(2) 0.2215(7) 0.2383(1) 1. 0 d
F31 F1- 8 j 0.9415(2) 0.2198(6) 0.3221(1) 1. 0 d
F32 F1- 8 j 0.1196(2) 0.2577(8) 0.1751(1) 1. 0 d
F33 F1- 8 j 0.1554(2) 0.2122(6) 0.4742(1) 1. 0 d
F34 F1- 8 j 0.1811(2) 0.2160(6) 0.0258(1) 1. 0 d
F35 F1- 8 j 0.1059(2) 0.2712(6) 0.0712(1) 1. 0 d
F36 F1- 8 j 0.0344(2) 0.2697(6) 0.4284(1) 1. 0 d
F37 F1- 8 j 0.9267(2) 0.2283(7) 0.0491(1) 1. 0 d
F38 F1- 8 j 0.3775(2) 0.2770(6) 0.4516(1) 1. 0 d
F39 F1- 4 h 0. 0.2967(8) 0.5 1. 0 d
F40 F1- 4 g 0. 0.2971(8) 0. 1. 0 d
F41 F1- 8 j 0.0722(2) 0.2930(6) 0.3459(1) 1. 0 d
F42 F1- 8 j 0.2324(2) 0.2925(6) 0.1550(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr2+ 2.000
Cr3+ 3.000
K1+ 1.000
F1- -1.000
