#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001623.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_1001623
_chemical_name_systematic          'Trirubidium tecto-diphosphatopentaniobate'
_chemical_formula_structural       'Rb3 (Nb5 P2 O19)'
_chemical_formula_sum              'Nb5 O19 P2 Rb3'
_publ_section_title
;
A phosphoniobate with an intersecting tunnel structure related to
pyrochlore: Rb~3~Nb~5~P~2~O/1~9~
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c H'
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Chardon, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    111
_journal_year                      1994
_journal_page_first                26
_journal_page_last                 32
_cell_length_a                     12.989(2)
_cell_length_b                     12.989(2)
_cell_length_c                     53.91199(600)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       7877.1
_cell_formula_units_Z              18
_exptl_crystal_density_meas        4.07
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-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+   6 b 0. 0. 0. 1.  0 d
  Nb2   Nb5+  12 c 0. 0. 0.15913(2) 1.  0 d
  Nb3   Nb5+  36 f 0.16987(4) 0.14913(4) 0.05416(1) 1.  0 d
  Nb4   Nb5+  36 f 0.01723(4) 0.16947(5) 0.21506(1) 1.  0 d
  Rb1   Rb1+  18 e 0.6723(1) 0. 0.25 1.  0 d
  Rb2   Rb1+  36 f 0.6529(1) 0.0031(1) 0.32112(2) 1.  0 d
  P1    P5+   36 f 0.2187(1) 0.2165(1) 0.11778(3) 1.  0 d
  O1    O2-   36 f 0.1263(3) 0.1223(3) 0.02055(7) 1.  0 d
  O2    O2-   36 f 0.1189(3) 0.1319(4) 0.13426(8) 1.  0 d
  O3    O2-   36 f 0.0063(3) 0.1255(3) 0.17797(7) 1.  0 d
  O4    O2-   36 f 0.1744(4) 0.2056(4) 0.40892(8) 1.  0 d
  O5    O2-   36 f 0.1230(3) -0.0095(3) 0.06028(8) 1.  0 d
  O6    O2-   36 f 0.3314(3) 0.1957(3) 0.04485(8) 1.  0 d
  O7    O2-   36 f 0.2189(4) 0.3299(4) 0.04840(9) 1.  0 d
  O8    O2-   36 f 0.1325(3) 0.1256(3) 0.21878(8) 1.  0 d
  O9    O2-   18 e 0. 0.1901(4) 0.25 1.  0 d
  O10   O2-   36 f -0.1041(3) 0.2272(3) 0.20524(8) 1.  0 d
_refine_ls_R_factor_all            0.03