data_1001325
_chemical_name_systematic          'Thallium niobium oxide (10/29.2/78)'
_chemical_formula_structural       'Tl10 Nb29.2 O78'
_chemical_formula_sum              'Nb29.2 O78 Tl10'
_publ_section_title
;
Etude du comportement des ions en insertion dans les oxydes A~10~
M~29.2~ O~78~ et A~10~ M~29.2~ O~78~ (H~2~ O)~10~
;
loop_
_publ_author_name
  'Marini, A'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    16
_journal_year                      1979
_journal_page_first                73
_journal_page_last                 79
_cell_length_a                     7.532
_cell_length_b                     7.532
_cell_length_c                     36.42
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1789.3
_cell_formula_units_Z              1
_exptl_crystal_density_meas        5.52
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,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'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-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
  Tl1+   1.000
  Nb5+   5.000
  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
  Tl1   Tl1+  12 k 0.3153 0.6306 0.9309 0.3333  0 d
  Tl2   Tl1+  12 k 0.2787 0.5574 0.1395 0.3333  0 d
  Tl3   Tl1+   6 h 0.6332 0.2664 0.75 0.3333  0 d
  Nb1   Nb5+   4 e 0. 0. 0.1158 1.  0 d
  Nb2   Nb5+  12 k 0.166 0.332 0.035 1.  0 d
  Nb3   Nb5+  12 k 0.16542 0.3308 0.6962 1.  0 d
  Nb4   Nb5+   2 b 0. 0. 0.75 0.15  0 d
  Nb5   Nb5+   4 f 0.3333 0.6667 0.7349 0.15  0 d
  O1    O2-   12 k 0.114 0.228 0.082 1.  0 d
  O2    O2-   12 k 0.886 0.772 0.146 1.  0 d
  O3    O2-   12 k 0.445 0.89 0.032 1.  0 d
  O4    O2-   12 k 0.844 0.688 0.021 1.  0 d
  O5    O2-    6 h 0.835 0.67 0.25 1.  0 d
  O6    O2-   12 k 0.46 0.92 0.684 1.  0 d
  O7    O2-   12 k 0.872 0.744 0.707 1.  0 d
_refine_ls_R_factor_all            0.08