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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001808.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_1001808
_chemical_name_systematic          'Tellurium molybdenum oxide (1/5/16)'
_chemical_formula_structural       'Te Mo5 O16'
_chemical_formula_sum              'Mo5 O16 Te'
_publ_section_title
;
Structure cristalline d'une forme monoclinique de Te Mo5 O16, oxyde a
valence mixte conducteur bidimensionnel
;
loop_
_publ_author_name
  'Vallar, S'
  'Goreaud, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    129
_journal_year                      1997
_journal_page_first                303
_journal_page_last                 307
_cell_length_a                     10.0344(9)
_cell_length_b                     14.430(1)
_cell_length_c                     8.1599(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.780(6)
_cell_angle_gamma                  90
_cell_volume                       1181.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te4+   4.000
  Mo6+   6.000
  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
  Te1   Te4+   4 e 0.01665(4) 0.33590(3) 0.21179(5) 1.  0 d
  Mo1   Mo6+   4 e 0.00043(5) 0.10831(3) 0.24650(6) 1.  0 d
  Mo2   Mo6+   4 e 0.68564(4) 0.25185(3) 0.19312(5) 1.  0 d
  Mo3   Mo6+   4 e 0.31915(4) 0.99863(3) 0.19904(6) 1.  0 d
  Mo4   Mo6+   4 e 0.32907(4) 0.25121(3) 0.27983(5) 1.  0 d
  Mo5   Mo6+   4 e 0.67337(4) 0.00097(3) 0.29918(6) 1.  0 d
  O1    O2-    4 e 0.8665(4) 0.0328(3) 0.3043(7) 1.  0 d
  O2    O2-    4 e 0.8843(4) 0.2316(3) 0.2329(6) 1.  0 d
  O3    O2-    4 e 0.1402(4) 0.0334(3) 0.2858(6) 1.  0 d
  O4    O2-    4 e 0.1299(4) 0.2261(3) 0.2295(6) 1.  0 d
  O5    O2-    4 e 0.2645(5) 0.8771(3) 0.2597(6) 1.  0 d
  O6    O2-    4 e 0.3541(5) 0.1259(3) 0.2376(6) 1.  0 d
  O7    O2-    4 e 0.5043(5) 0.2796(3) 0.2353(6) 1.  0 d
  O8    O2-    4 e 0.5009(4) -0.0261(3) 0.2149(6) 1.  0 d
  O9    O2-    4 e 0.2568(4) 0.3743(3) 0.2310(6) 1.  0 d
  O10   O2-    4 e 0.6548(5) 0.1269(3) 0.2445(6) 1.  0 d
  O11   O2-    4 e 0.0105(6) 0.1594(4) 0.4902(6) 1.  0 d
  O12   O2-    4 e -0.0091(7) 0.1016(4) 0.0399(6) 1.  0 d
  O13   O2-    4 e 0.6884(5) 0.2516(4) 0.4857(6) 1.  0 d
  O14   O2-    4 e 0.3542(5) -0.0014(4) 0.4979(6) 1.  0 d
  O15   O2-    4 e 0.2866(5) .0000(4) -0.0066(6) 1.  0 d
  O16   O2-    4 e 0.3257(5) 0.2477(4) -0.0126(6) 1.  0 d
_refine_ls_R_factor_all            0.029
_cod_database_code 1001808