#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001622.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_1001622
_chemical_name_systematic          'Rubidium tecto-phosphatodiniobate'
_chemical_formula_structural       'Rb (P Nb2 O8)'
_chemical_formula_sum              'Nb2 O8 P Rb'
_publ_section_title
;
The phosphoniobate RbNb~2~PO~8~: An ordered sbstitution of PO~4~
tetrahedra for NbO~6~ octahedra in the HTB structure
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    110
_journal_year                      1994
_journal_page_first                256
_journal_page_last                 263
_cell_length_a                     13.815(1)
_cell_length_b                     15.884(2)
_cell_length_c                     12.675(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2781.4
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Rb1+   1.000
  P5+    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
  Nb1   Nb5+   8 d 0.0186(2) 0.3893(1) 0.0208(2) 0.5  0 d
  Nb2   Nb5+   8 d 0.0186(2) 0.3593(1) 0.0223(2) 0.5  0 d
  Nb3   Nb5+   8 d -0.0086(1) 0.3581(1) 0.4966(2) 0.5  0 d
  Nb4   Nb5+   8 d -0.0057(2) 0.3872(1) 0.5018(2) 0.5  0 d
  Nb5   Nb5+   8 d 0.10732(8) 0.63122(8) 0.22994(8) 1.  0 d
  Nb6   Nb5+   8 d 0.26008(7) 0.36910(8) 0.47253(8) 1.  0 d
  Rb1   Rb1+   4 c 0.3599(2) 0.75 0.2430(3) 1.  0 d
  Rb2   Rb1+   4 c 0.2572(2) 0.25 0.1552(2) 1.  0 d
  Rb3   Rb1+   8 d 0.3547(1) 0.5001(1) 0.2190(2) 1.  0 d
  P1    P5+    8 d 0.0998(2) 0.4081(2) 0.2696(3) 1.  0 d
  P2    P5+    8 d 0.2425(2) 0.5905(2) 0.4460(2) 1.  0 d
  O1    O2-    4 a 0. 0.5 0. 1.  0 d
  O2    O2-    8 d -0.1080(7) 0.3756(7) 0.0794(7) 1.  0 d
  O3    O2-    4 c 0.022(1) 0.25 0.015(1) 1.  0 d
  O4    O2-    8 d 0.0790(7) 0.3626(7) 0.1635(7) 1.  0 d
  O5    O2-    8 d 0.1636(6) 0.3708(8) -0.0168(8) 1.  0 d
  O6    O2-    8 d -0.0073(6) 0.3694(8) -0.1328(7) 1.  0 d
  O7    O2-    8 d 0.1248(7) 0.3623(7) 0.5190(8) 1.  0 d
  O8    O2-    8 d 0.0122(7) 0.3879(6) 0.3420(7) 1.  0 d
  O9    O2-    8 d -0.0272(7) 0.3620(7) 0.6507(7) 1.  0 d
  O10   O2-    4 b 0. 0.5 0.5 1.  0 d
  O11   O2-    8 d -0.1591(7) 0.3826(6) 0.4805(8) 1.  0 d
  O12   O2-    4 c -0.027(1) 0.25 0.473(1) 1.  0 d
  O13   O2-    4 c 0.1301(9) 0.75 0.224(1) 1.  0 d
  O14   O2-    8 d 0.105(1) 0.5024(8) 0.2475(9) 1.  0 d
  O15   O2-    8 d 0.2265(6) 0.6210(6) 0.3330(7) 1.  0 d
  O16   O2-    8 d 0.2056(7) 0.6167(6) 0.1133(7) 1.  0 d
  O17   O2-    8 d 0.2504(9) 0.4949(7) 0.4480(8) 1.  0 d
  O18   O2-    8 d 0.1941(7) 0.3731(8) 0.3160(7) 1.  0 d
  O19   O2-    4 c 0.263(1) 0.25 0.461(1) 1.  0 d
_refine_ls_R_factor_all            0.041
_cod_database_code 1001622