#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002718.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_2002718
_chemical_name_systematic          'Bismuth copper vanadium oxide (1.9/4/4/16)'
_chemical_formula_structural       'Bi1.9 (Cu4 V4 O16)'
_chemical_formula_sum              'Bi1.9 Cu4 O16 V4'
_publ_section_title
;
Kristallstrukturuntersuchung an einem wismuthaltigen Hollandit: Bi1.9
Cu4 V4 O16
;
loop_
_publ_author_name
  'Feldmann, J'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                1163
_journal_page_last                 1166
_cell_length_a                     9.945(2)
_cell_length_b                     9.945(2)
_cell_length_c                     2.915(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       288.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I 4/m'
_symmetry_Int_Tables_number        87
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-y,x,z'
  'y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Cu2+   2.000
  V5+    4.560
  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
  Bi1   Bi3+   4 e 0. 0. 0.07351(4) 0.475  0 d
  Cu1   Cu2+   8 h 0.354820(11) 0.169780(11) 0. 0.5  0 d
  V1    V5+    8 h 0.354820(11) 0.169780(11) 0. 0.5  0 d
  O1    O2-    8 h 0.15311(5) 0.19384(5) 0. 1.  0 d
  O2    O2-    8 h 0.54143(5) 0.16524(5) 0. 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
  Bi1   0.02200(2) 0. 0. 0.02200(2) 0. 0.02884(10)
  Cu1   0.00623(4) -0.00015(3) 0. 0.00686(4) 0. 0.00652(4)
  V1    0.00623(4) -0.00015(3) 0. 0.00686(4) 0. 0.00652(4)
  O1    0.0116(2) 0.00194(15) 0. 0.0174(2) 0. 0.0173(2)
  O2    0.0104(2) 0.0011(2) 0. 0.0184(2) 0. 0.0123(2)
_refine_ls_R_factor_all            0.042
_cod_database_code 2002718