#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001535.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_1001535
_chemical_name_systematic
;
Barium rubidium tecto-octaniobopentaphosphate (0.84/3/1)
;
_chemical_formula_structural       'Ba0.84 Rb3 (Nb8 P5 O34)'
_chemical_formula_sum              'Ba.84 Nb8 O34 P5 Rb3'
_publ_section_title                'Structure of Ba~0.84~Rb~3~Nb~8~P~5~O~34~'
loop_
_publ_author_name
  'Gueho, C'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    48
_journal_year                      1992
_journal_page_first                2066
_journal_page_last                 2067
_cell_length_a                     10.6604(8)
_cell_length_b                     10.6604(8)
_cell_length_c                     6.4434(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       732.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -4 m 2'
_symmetry_Int_Tables_number        115
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x,-z'
  '-x,-y,z'
  'y,-x,-z'
  '-x,y,z'
  'y,x,-z'
  'x,-y,z'
  '-y,-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Rb1+   1.000
  Nb5+   4.790
  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
  Ba1   Ba2+   1 c 0.5 0.5 0.5 0.84  0 d
  Rb1   Rb1+   1 d 0. 0. 0.5 1.  0 d
  Rb2   Rb1+   2 g 0. 0.5 0.2912(4) 1.  0 d
  Nb1   Nb5+   4 k 0.5 0.1804(1) 0.1991(2) 1.  0 d
  Nb2   Nb5+   4 h 0.17662(7) 0.17662(7) 0. 1.  0 d
  P1    P5+    1 f 0.5 0.5 0. 1.  0 d
  P2    P5+    4 h 0.2423(2) 0.2423(2) 0.5 1.  0 d
  O1    O2-    2 g 0.5 0. 0.256(2) 1.  0 d
  O2    O2-    8 l 0.3658(5) 0.1746(7) 0.025(1) 1.  0 d
  O3    O2-    8 l 0.3811(7) 0.2211(8) 0.451(1) 1.  0 d
  O4    O2-    4 k 0.5 0.384(1) 0.143(2) 1.  0 d
  O5    O2-    4 g 0.178(1) 0. 0.032(2) 1.  0 d
  O6    O2-    8 l 0.1611(6) 0.2017(6) 0.313(1) 1.  0 d
_refine_ls_R_factor_all            0.039