#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002155.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_2002155
_chemical_name_systematic          'Lead nickel tellurium oxide (3/4.5/2.5/15)'
_chemical_formula_structural       'Pb3 (Ni4.5 Te2.5 O15)'
_chemical_formula_sum              'Ni4.5 O15 Pb3 Te2.5'
_publ_section_title
;
Verknuepfung von (Te O6)6 und (Te O6)3 (Ni O6)3sechringen durch Te Ni
O9-Oktaederdoppel in Pb3 Ni4.5 Te2.5 O15
;
loop_
_publ_author_name
  'Wedel, B'
  'Sugiyama, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    53
_journal_year                      1998
_journal_page_first                527
_journal_page_last                 531
_cell_length_a                     10.2579(10)
_cell_length_b                     10.2579(10)
_cell_length_c                     13.554(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1235.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63 2 2'
_symmetry_Int_Tables_number        182
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Te6+   6.000
  Ni2+   2.000
  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+   6 g 0.73556(4) 0. 0.5 1.  0 d
  Pb2   Pb2+   6 g 0. 0.38718(5) 0.5 1.  0 d
  Te1   Te6+   4 f 0.6667 0.3333 0.59808(6) 1.  0 d
  Te2   Te6+   6 h 0.33482(9) 0.16741(5) 0.25 1.  0 d
  Ni1   Ni2+   4 f 0.6667 0.3333 0.38830(13) 1.  0 d
  Ni2   Ni2+   6 h 0.16905(11) -0.16905(11) 0.25 1.  0 d
  Ni3   Ni2+   6 h 0.49696(13) 0.50304(13) 0.25 1.  0 d
  Ni4   Ni2+   2 b 0. 0. 0.25 1.  0 d
  O1    O2-   12 i 0.3357(6) 0.0084(8) 0.1716(4) 1.  0 d
  O2    O2-   12 i 0.1779(6) 0.0123(8) 0.3281(4) 1.  0 d
  O3    O2-   12 i 0.4843(8) 0.3271(9) 0.1697(6) 1.  0 d
  O4    O2-   12 i 0.1704(7) -0.3299(9) 0.1644(5) 1.  0 d
  O5    O2-   12 i 0.6537(6) 0.1789(6) 0.5025(6) 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   0.01626(12) 0.00965(9) 0.00001(14) 0.01929(18) .0000(3) 0.01225(16)
  Pb2   0.0187(2) 0.00936(10) 0.0038(4) 0.01952(14) 0.00189(19) 0.0278(2)
  Te1   0.00740(18) 0.00370(9) 0. 0.00740(18) 0. 0.0032(3)
  Te2   0.0069(3) 0.00345(13) 0. 0.00748(18) .0000(3) 0.0042(2)
  Ni1   0.0107(4) 0.0054(2) 0. 0.0107(4) 0. 0.0033(6)
  Ni2   0.0082(3) 0.0038(4) -0.0006(6) 0.0082(3) -0.0006(6) 0.0058(5)
  Ni3   0.0083(2) 0.0035(3) 0.0004(4) 0.0083(2) 0.0004(4) 0.0072(5)
  Ni4   0.0127(6) 0.0064(3) 0. 0.0127(6) 0. 0.0118(10)
  O1    0.0109(16) 0.0085(16) 0.0013(16) 0.0113(19) -0.0002(19) 0.006(2)
  O2    0.0096(18) 0.0029(17) 0.0021(17) 0.008(2) .000(2) 0.007(2)
  O3    0.019(2) 0.009(2) -0.001(2) 0.012(2) -0.001(2) 0.010(3)
  O4    0.007(2) 0.002(2) -0.0003(18) 0.013(2) -0.001(2) 0.003(2)
  O5    0.0118(16) 0.0072(14) 0.001(3) 0.0137(18) -0.005(2) 0.007(2)
_refine_ls_R_factor_all            0.061
_cod_database_code 2002155