#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001461.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_1001461
_chemical_name_systematic          'Rubidium niobium oxide phosphate (1/3/3/3)'
_chemical_formula_structural       'Rb Nb3 O3 (P O4)3'
_chemical_formula_sum              'Nb3 O15 P3 Rb'
_publ_section_title
;
A large family of niobium phosphate bronzes and bronzoids with
KNb~3~P~3~O~15~ structure
;
loop_
_publ_author_name
  'Borel, M M'
  'Benabbas, A'
  'Rebbah, H'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                525
_journal_page_last                 535
_cell_length_a                     13.352(1)
_cell_length_b                     14.760(1)
_cell_length_c                     6.457(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1272.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number        58
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   4.667
  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+   4 g 0.4372(1) 0.3877(1) 0. 1.  0 d
  Nb2   Nb5+   4 g 0.6906(1) 0.2751(1) 0. 1.  0 d
  Nb3   Nb5+   4 g 0.3585(1) -0.0243(1) 0. 1.  0 d
  Rb1   Rb1+   8 h 0.0098(3) 0.3270(2) 0.044(1) 0.5  0 d
  P1    P5+    4 g 0.2718(4) 0.2044(4) 0. 1.  0 d
  P2    P5+    4 g 0.3736(3) 0.3802(4) 0.5 1.  0 d
  P3    P5+    4 g 0.2073(4) 0.5049(4) 0. 1.  0 d
  O1    O2-    2 b 0.5 0.5 0. 1.  0 d
  O2    O2-    4 g 0.301(1) 0.448(1) 0. 1.  0 d
  O3    O2-    4 g 0.360(1) 0.267(1) 0. 1.  0 d
  O4    O2-    4 g 0.564(1) 0.324(1) 0. 1.  0 d
  O5    O2-    8 h 0.4415(7) 0.3872(6) 0.307(1) 1.  0 d
  O6    O2-    4 g 0.768(1) 0.3944(9) 0. 1.  0 d
  O7    O2-    4 g 0.634(1) 0.1511(9) 0. 1.  0 d
  O8    O2-    4 g 0.829(1) 0.2148(8) 0. 1.  0 d
  O9    O2-    8 h 0.7039(7) 0.2792(6) 0.313(2) 1.  0 d
  O10   O2-    4 g 0.296(1) 0.4549(8) 0.5 1.  0 d
  O11   O2-    4 g 0.311(1) 0.1065(9) 0. 1.  0 d
  O12   O2-    8 h 0.1409(7) 0.4819(6) 0.190(1) 1.  0 d
  O13   O2-    2 d 0.5 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1001461