#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000346.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_1000346
_chemical_name_systematic
;
Tricopper tetrairon(III) hexakis(vanadate) - $-beta
;
_chemical_formula_structural       'Cu3 Fe4 (V O4)6'
_chemical_formula_sum              'Cu3 Fe4 O24 V6'
_publ_section_title
;
$-beta-Cu~3~Fe~4~(VO~4~)~6~: Structural study and relationships;
physical properties
;
loop_
_publ_author_name
  'Lafontaine, M A'
  'Greneche, J M'
  'Laligant, Y'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                1
_journal_page_last                 10
_cell_length_a                     6.600(3)
_cell_length_b                     8.048(4)
_cell_length_c                     9.759(5)
_cell_angle_alpha                  106.08(3)
_cell_angle_beta                   103.72(3)
_cell_angle_gamma                  102.28(2)
_cell_volume                       461.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Fe3+   3.000
  V5+    5.000
  O2-   -2.000
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
  Cu1   Cu2+   1 g 0. 0.5 0.5 1.  0 d
  Cu2   Cu2+   2 i 0.7226(3) 0.7085(2) 0.2093(2) 1.  0 d
  Fe1   Fe3+   2 i 0.3805(3) 0.9487(3) 0.6078(2) 1.  0 d
  Fe2   Fe3+   2 i 0.0410(3) 0.2035(3) 0.0091(2) 1.  0 d
  V1    V5+    2 i 0.8917(3) 0.8998(3) 0.6644(3) 1.  0 d
  V2    V5+    2 i 0.2208(3) 0.6546(2) 0.2699(3) 1.  0 d
  V3    V5+    2 i 0.5903(3) 0.2681(2) 0.1236(2) 1.  0 d
  O1    O2-    2 i 0.0778(13) 0.0591(11) 0.1444(10) 1.  0 d
  O2    O2-    2 i 0.5611(14) 0.1363(12) 0.2296(10) 1.  0 d
  O3    O2-    2 i 0.1765(14) 0.4381(11) 0.1833(10) 1.  0 d
  O4    O2-    2 i 0.9960(14) 0.2843(12) 0.8319(10) 1.  0 d
  O5    O2-    2 i 0.2396(14) 0.7842(13) 0.9721(11) 1.  0 d
  O6    O2-    2 i 0.8715(14) 0.9775(11) 0.3506(11) 1.  0 d
  O7    O2-    2 i 0.5267(14) 0.2340(12) 0.7345(11) 1.  0 d
  O8    O2-    2 i 0.3417(14) 0.2373(11) 0.9889(10) 1.  0 d
  O9    O2-    2 i 0.3314(14) 0.0362(12) 0.4267(10) 1.  0 d
  O10   O2-    2 i 0.2077(14) 0.6913(11) 0.4518(10) 1.  0 d
  O11   O2-    2 i 0.6996(15) 0.4854(13) 0.2432(12) 1.  0 d
  O12   O2-    2 i 0.1301(14) 0.3131(12) 0.4202(10) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cu1   0.0261(14) 0.0075(10) 0.0226(13) 0.0120(12) 0.0110(12) 0.0383(17)
  Cu2   0.0121(9) 0.0067(7) 0.0132(9) 0.0207(9) 0.0156(9) 0.0354(12)
  Fe1   0.0057(9) 0.0023(7) 0.0019(8) 0.0115(10) 0.0070(9) 0.0124(11)
  Fe2   0.0055(9) 0.0019(7) 0.0017(8) 0.011(1) 0.0064(9) 0.0139(11)
  V1    0.004(1) 0.0009(8) 0.0012(9) 0.0094(12) 0.0036(10) 0.0090(12)
  V2    0.0048(11) 0.0030(9) 0.0015(9) 0.0105(11) 0.005(1) 0.0102(12)
  V3    0.0045(9) 0.0014(8) 0.0006(8) 0.0093(11) 0.0043(9) 0.0072(10)
  O1    0.0059(42) 0.0019(34) -0.0033(36) 0.0132(45) 0.0047(39) 0.0115(47)
  O2    0.0114(49) -0.0028(40) 0.0003(42) 0.0245(55) 0.0039(45) 0.0160(54)
  O3    0.0110(49) 0.0043(37) 0.0063(43) 0.0111(49) 0.0035(44) 0.0269(60)
  O4    0.0088(48) 0.0069(39) 0.0060(41) 0.0255(54) 0.0036(44) 0.0127(51)
  O5    0.0102(49) 0.0120(43) 0.0103(45) 0.0303(57) 0.015(5) 0.0284(61)
  O6    0.0101(47) 0.0028(34) 0.0047(43) 0.010(5) 0.0037(37) 0.0220(56)
  O7    0.0114(48) 0.0047(40) 0.0152(45) 0.0291(55) 0.0219(49) 0.0306(61)
  O8    0.0101(45) 0.0049(36) 0.0017(38) 0.0166(48) 0.006(4) 0.0117(48)
  O9    0.0089(48) 0.0066(40) 0.0104(44) 0.0286(56) 0.0146(47) 0.0180(57)
  O10   0.0152(50) 0.0079(39) 0.0015(42) 0.0181(50) 0.0015(43) 0.0187(54)
  O11   0.0169(54) 0.0029(45) 0.0159(51) 0.0373(63) 0.0172(55) 0.0408(70)
  O12   0.0158(51) -0.0027(41) 0.0060(44) 0.0256(55) 0.0103(44) 0.0162(52)
_refine_ls_R_factor_all            0.041