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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000427.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_1000427
_chemical_name_systematic          'Dibismuth tetratellurium oxide'
_chemical_name_mineral             'Chekhovichite'
_chemical_formula_structural       'Bi2 Te4 O11'
_chemical_formula_sum              'Bi2 O11 Te4'
_publ_section_title                'On the crystal structure of Bi2 Te4 O11'
loop_
_publ_author_name
  'Rossell, H J'
  'Leblanc, M'
  'Ferey, G'
  'Bevan, D J M'
  'Simpson, D J'
  'Taylor, M R'
_journal_name_full                 'Australian Journal of Chemistry'
_journal_coden_ASTM                AJCHAS
_journal_volume                    45
_journal_year                      1992
_journal_page_first                1415
_journal_page_last                 1425
_cell_length_a                     6.9909(3)
_cell_length_b                     7.9593(3)
_cell_length_c                     18.89629(80)
_cell_angle_alpha                  90
_cell_angle_beta                   95.176(3)
_cell_angle_gamma                  90
_cell_volume                       1047.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Te4+   4.000
  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
  Bi1   Bi3+   4 e 0.5640(1) 0.1180(1) 0.4216 1.  0 d
  Bi2   Bi3+   4 e 0.5642(1) 0.1100(1) 0.9142 1.  0 d
  Te1   Te4+   4 e 0.2768(1) 0.1605(1) 0.2460(1) 1.  0 d
  Te2   Te4+   4 e 0.9141(1) 0.1194(1) 0.5743(1) 1.  0 d
  Te3   Te4+   4 e 0.2427(1) 0.0904(1) 0.7548(1) 1.  0 d
  Te4   Te4+   4 e 0.8932(1) 0.1392(1) 0.0718(1) 1.  0 d
  O1    O2-    4 e 0.941(2) 0.170(2) 0.4777(5) 1.  0 d
  O2    O2-    4 e 0.921(2) 0.172(2) 0.9707(5) 1.  0 d
  O3    O2-    4 e 0.270(2) 0.159(2) 0.5845(6) 1.  0 d
  O4    O2-    4 e 0.275(2) 0.145(2) 0.3448(6) 1.  0 d
  O5    O2-    4 e 0.562(2) 0.025(2) 0.7635(7) 1.  0 d
  O6    O2-    4 e 0.954(2) 0.153(2) 0.7507(7) 1.  0 d
  O7    O2-    4 e 0.644(2) 0.071(2) 0.5413(6) 1.  0 d
  O8    O2-    4 e 0.348(2) 0.169(2) 0.1076(6) 1.  0 d
  O9    O2-    4 e 0.671(2) 0.020(2) 0.0365(5) 1.  0 d
  O10   O2-    4 e 0.802(2) 0.104(2) 0.1908(8) 1.  0 d
  O11   O2-    4 e 0.310(2) 0.223(2) 0.8349(7) 1.  0 d
_refine_ls_R_factor_all            0.039