#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004123.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_1004123
_chemical_name_systematic          'Lead iron vanadium oxide (1/1.75/4.25/11)'
_chemical_formula_structural       'Pb (Fe0.75 V1.25) Fe V3 O11'
_chemical_formula_sum              'Fe1.75 O11 Pb V4.25'
_publ_section_title
;
Effect of iron substitution on the structural, electric, and magnetic
properties in R-type Pb Fex V6-x O11, a frustrated system
;
loop_
_publ_author_name
  'Mentre, O'
  'Dhaussy, A-C'
  'Abraham, F'
  'Steinfink, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    130
_journal_year                      1997
_journal_page_first                223
_journal_page_last                 233
_cell_length_a                     5.742(2)
_cell_length_b                     5.742(2)
_cell_length_c                     13.507(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       385.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  V3+    3.250
  V4+    4.000
  Fe3+   3.000
  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
  Pb1   Pb2+   2 b 0.3333 0.6667 0.2214(8) 1.  0 d
  V1    V3+    6 c 0.5094(2) 0.4906(2) -0.0003(8) 1.  0 d
  V2    V4+    2 a 0. 0. 0.1459(9) 0.75  0 d
  Fe1   Fe3+   2 a 0. 0. 0.1459(9) 0.25  0 d
  V3    V4+    2 a 0. 0. 0.3522(9) 0.5  0 d
  Fe2   Fe3+   2 a 0. 0. 0.3522(9) 0.5  0 d
  Fe3   Fe3+   2 b 0.6667 0.3333 0.2703(9) 1.  0 d
  O1    O2-    6 c 0.173(1) 0.827(1) 0.081(1) 1.  0 d
  O2    O2-    6 c 0.153(1) 0.847(1) 0.75 1.  0 d
  O3    O2-    6 c 0.173(1) 0.827(1) 0.421(1) 1.  0 d
  O4    O2-    2 b 0.6667 0.3333 0.420(2) 1.  0 d
  O5    O2-    2 b 0.6667 0.3333 0.086(2) 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
  Pb1   0.0162(3) 0.0081(2) 0. 0.0162(3) 0. 0.0140(4)
  V1    0.0085(10) 0.0042(5) 0. 0.0085(10) 0. 0.0407(32)
  V2    0.0002(13) 0.0001(7) 0. 0.0002(13) 0. 0.0055(23)
  Fe1   0.0002(13) 0.0001(7) 0. 0.0002(13) 0. 0.0055(23)
  V3    0.0048(5) 0.0012(7) 0.0015(6) 0.0048(5) -0.0015(6) 0.0029(8)
  Fe2   0.0048(5) 0.0012(7) 0.0015(6) 0.0048(5) -0.0015(6) 0.0029(8)
  Fe3   0.0072(16) 0.0036(8) 0. 0.0072(16) 0. 0.0010(21)
_refine_ls_R_factor_all            0.049