#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002811.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_2002811
_chemical_name_systematic          'Trilead diferro(III)ditellurate'
_chemical_formula_structural       'Pb3 (Fe2 Te2 O12)'
_chemical_formula_sum              'Fe2 O12 Pb3 Te2'
_publ_section_title
;
Ueber die Kristallchemie der Tellurate Pb3 Fe2 Te2 O12 und Pb2 Co Te O6
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Wedel, B'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                35
_journal_page_last                 39
_cell_length_a                     9.866(3)
_cell_length_b                     15.332(4)
_cell_length_c                     7.172(2)
_cell_angle_alpha                  90
_cell_angle_beta                   111.34(3)
_cell_angle_gamma                  90
_cell_volume                       1010.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Te6+   6.000
  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+   4 a 0.285840(7) 0.312700(5) 0.260810(9) 1.  0 d
  Pb2   Pb2+   4 a 0.629610(7) 0.180540(5) 0.192570(9) 1.  0 d
  Pb3   Pb2+   4 a 0.72419(1) 0.432340(4) 0.48770(2) 1.  0 d
  Te1   Te6+   4 a 0.408120(13) 0.162600(8) 0.63276(2) 0.75  0 d
  Fe1   Fe3+   4 a 0.408120(13) 0.162600(8) 0.63276(2) 0.25  0 d
  Te2   Te6+   4 a 0.403140(13) 0.496610(8) 0.10225(2) 0.75  0 d
  Fe2   Fe3+   4 a 0.403140(13) 0.496610(8) 0.10225(2) 0.25  0 d
  Te3   Te6+   4 a 0.51690(2) 0.338950(12) 0.83573(3) 0.25  0 d
  Fe3   Fe3+   4 a 0.51690(2) 0.338950(12) 0.83573(3) 0.75  0 d
  Te4   Te6+   4 a 0.52340(2) 0.003060(12) 0.37066(3) 0.25  0 d
  Fe4   Fe3+   4 a 0.52340(2) 0.003060(12) 0.37066(3) 0.75  0 d
  O1    O2-    4 a 0.59066(12) 0.44868(7) 0.7508(2) 1.  0 d
  O2    O2-    4 a 0.41284(15) 0.23116(9) 0.8719(2) 1.  0 d
  O3    O2-    4 a 0.41214(12) 0.55256(8) -0.1358(2) 1.  0 d
  O4    O2-    4 a 0.7069(2) 0.28969(7) 0.9820(3) 1.  0 d
  O5    O2-    4 a 0.7162(2) 0.05460(7) 0.4850(3) 1.  0 d
  O6    O2-    4 a 0.50986(11) 0.04744(7) 0.1132(2) 1.  0 d
  O7    O2-    4 a 0.32709(13) -0.05859(9) 0.2080(2) 1.  0 d
  O8    O2-    4 a 0.50644(13) 0.26523(9) 0.5908(2) 1.  0 d
  O9    O2-    4 a 0.42160(14) 0.10732(8) 0.3963(2) 1.  0 d
  O10   O2-    4 a 0.59278(14) -0.11044(9) 0.3120(2) 1.  0 d
  O11   O2-    4 a 0.49994(12) 0.38893(8) 0.0773(2) 1.  0 d
  O12   O2-    4 a 0.33159(13) 0.39163(8) 0.6628(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   0.01527(2) 0.00376(2) 0.00891(2) 0.01791(3) 0.00395(3) 0.02100(2)
  Pb2   0.01373(2) 0.00070(2) 0.00741(2) 0.01641(3) 0.00202(2) 0.02223(3)
  Pb3   0.03175(3) -0.00416(3) 0.01501(2) 0.01527(2) -0.00266(4) 0.03224(3)
  Te1   0.00395(4) 0.00133(4) 0.00171(3) 0.00850(4) 0.00084(4) 0.01094(4)
  Fe1   0.00395(4) 0.00133(4) 0.00171(3) 0.00850(4) 0.00084(4) 0.01094(4)
  Te2   0.00717(4) -0.00105(4) 0.00363(3) 0.01346(5) -0.00070(4) 0.01008(4)
  Fe2   0.00717(4) -0.00105(4) 0.00363(3) 0.01346(5) -0.00070(4) 0.01008(4)
  Te3   0.00675(6) -0.00014(6) 0.00345(5) 0.00735(7) 0.00142(6) 0.01383(7)
  Fe3   0.00675(6) -0.00014(6) 0.00345(5) 0.00735(7) 0.00142(6) 0.01383(7)
  Te4   0.00673(6) 0.00037(6) 0.00249(5) 0.00836(7) 0.00109(6) 0.01327(7)
  Fe4   0.00673(6) 0.00037(6) 0.00249(5) 0.00836(7) 0.00109(6) 0.01327(7)
  O1    0.0050(4) .0000(4) 0.0018(3) 0.0050(4) 0.0001(4) 0.0051(4)
  O2    0.0159(5) 0.0001(5) 0.0058(4) 0.0159(6) .0000(5) 0.0159(5)
  O3    0.0077(4) .0000(4) 0.0028(3) 0.0077(4) .0000(4) 0.0076(4)
  O4    0.0116(4) .0000(6) 0.0042(3) 0.0115(4) -0.0001(7) 0.0116(4)
  O5    0.0115(4) .0000(6) 0.0042(3) 0.0115(4) 0.0001(7) 0.0115(4)
  O6    0.0062(4) .0000(4) 0.0023(3) 0.0062(5) -0.0001(4) 0.0061(4)
  O7    0.0144(5) .0000(5) 0.0053(4) 0.0145(6) .0000(5) 0.0146(5)
  O8    0.0137(5) 0.0001(4) 0.0051(4) 0.0138(5) .0000(5) 0.0138(5)
  O9    0.0124(5) .0000(4) 0.0045(4) 0.0124(5) .0000(4) 0.0124(5)
  O10   0.0130(5) 0.0001(4) 0.0047(4) 0.0130(5) .0000(4) 0.0131(5)
  O11   0.0082(4) .0000(4) 0.0030(3) 0.0082(5) .0000(4) 0.0082(4)
  O12   0.0104(4) -0.0001(4) 0.0038(3) 0.0105(5) .0000(4) 0.0106(4)
_refine_ls_R_factor_all            0.0529