#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001201.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_1001201
_chemical_name_systematic          'Trititanium rubidium niobium oxide'
_chemical_formula_structural       'Rb Ti3 Nb O9'
_chemical_formula_sum              'Nb O9 Rb Ti3'
_publ_section_title
;
Titanoniobates et Titanotantalates avec une structure a tunnels: les
oxydes A Ti~3~ M O~9~ et (A~2~ Ti~6~ O~13~)~n~ * A Ti~3~ M O~9~
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_[local]_cod_cif_authors_sg_H-M  'P n m m Z'
loop_
_publ_author_name
  'Hervieu, M'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Annales de Chimie (Paris) (Vol=Year)'
_journal_coden_ASTM                ANCPAC
_journal_volume                    1979
_journal_year                      1979
_journal_page_first                339
_journal_page_last                 346
_cell_length_a                     6.407
_cell_length_b                     3.797
_cell_length_c                     14.918
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       362.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.29
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,1/2-z'
  'x,1/2-y,z'
  'x,1/2-y,1/2-z'
  '-x,-y,-z'
  '-x,-y,1/2+z'
  '-x,1/2+y,-z'
  '-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Ti4+   4.000
  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
  Rb1   Rb1+   2 b 0.2129 0.75 0.25 1.  0 d
  Ti1   Ti4+   4 f 0.3115 0.25 0.0442 0.75  0 d
  Ti2   Ti4+   4 f 0.7543 0.25 0.1273 0.75  0 d
  Nb1   Nb5+   4 f 0.3115 0.25 0.0442 0.25  0 d
  Nb2   Nb5+   4 f 0.7543 0.25 0.1273 0.25  0 d
  O1    O2-    4 f 0.6608 0.25 0.5218 1.  0 d
  O2    O2-    4 f 0.2231 0.25 0.5996 1.  0 d
  O3    O2-    4 f 0.4308 0.25 0.15 1.  0 d
  O4    O2-    4 f 0.0295 0.25 0.0836 1.  0 d
  O5    O2-    2 a 0.834 0.25 0.25 1.  0 d
_refine_ls_R_factor_all            0.077