#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001417.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_1001417
_chemical_name_systematic
;
Potassium niobium phosphorus oxide (7/14.1/8.9/60)
;
_chemical_formula_structural       'K7 Nb14.13 P8.87 O60'
_chemical_formula_sum              'K7 Nb14.13 O60 P8.87'
_publ_section_title
;
A Niobium Phosphate Bronze Closely Related to the ITB Tumgsten Bronzes:
K~7~ Nb~14+x~ P~9-x~ O~6~$0 (x= 0.13)
;
loop_
_publ_author_name
  'Leclaire, A'
  'Benabbas, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    83
_journal_year                      1989
_journal_page_first                245
_journal_page_last                 254
_cell_length_a                     36.883(3)
_cell_length_b                     10.603(1)
_cell_length_c                     6.4526(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2523.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m m a'
_symmetry_Int_Tables_number        51
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,y,z'
  '1/2+x,y,-z'
  '-x,-y,-z'
  'x,-y,z'
  '1/2+x,-y,-z'
  '1/2-x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   4.860
  P5+    5.000
  K1+    1.000
  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 l 0.44489(3) 0.1762(1) 0.2429(2) 1.  0 d
  Nb2   Nb5+   8 l 0.34235(3) 0.1775(1) 0.2539(3) 1.  0 d
  Nb3   Nb5+   4 j 0.44584(7) 0.5 0.0173(3) 1.  0 d
  Nb4   Nb5+   4 k 0.25 0.1830(2) 0.4548(3) 1.  0 d
  Nb5   Nb5+   4 j 0.34155(6) 0.5 0.0438(3) 1.  0 d
  P1    P5+    8 l 0.67583(9) 0.2380(3) 0.2473(8) 1.  0 d
  P2    P5+    8 l 0.53909(8) 0.2367(3) 0.2548(8) 1.  0 d
  P3    P5+    2 f 0.25 0.5 0.276(1) 0.864  0 d
  Nb6   Nb5+   2 f 0.25 0.5 0.276(1) 0.136  0 d
  K1    K1+    4 i 0.6071(2) 0. 0.256(1) 1.  0 d
  K2    K1+    2 l 0.25 0. -0.042(1) 1.  0 d
  K3    K1+    2 d 0.5 0.5 0.5 1.  0 d
  K4    K1+    4 j 0.3885(2) 0.5 0.5326(9) 1.  0 d
  K5    K1+    2 f 0.75 0.5 0.226(1) 1.  0 d
  O1    O2-    8 l 0.3953(2) 0.1603(7) 0.235(2) 1.  0 d
  O2    O2-    8 l 0.4415(2) 0.3667(9) 0.205(1) 1.  0 d
  O3    O2-    8 l 0.5525(2) 0.1619(8) 0.069(1) 1.  0 d
  O4    O2-    8 l 0.4983(3) 0.2265(9) 0.272(2) 1.  0 d
  O5    O2-    8 l 0.5580(2) 0.1817(9) 0.446(1) 1.  0 d
  O6    O2-    4 i 0.4563(3) 0. 0.255(3) 1.  0 d
  O7    O2-    4 i 0.3403(4) 0. 0.291(2) 1.  0 d
  O8    O2-    8 l 0.6612(2) 0.1618(9) 0.060(1) 1.  0 d
  O9    O2-    8 l 0.6510(2) 0.2041(9) 0.434(2) 1.  0 d
  O10   O2-    8 l 0.3468(2) 0.3640(9) 0.224(2) 1.  0 d
  O11   O2-    8 l 0.2896(2) 0.1840(9) 0.275(1) 1.  0 d
  O12   O2-    8 l 0.5514(2) 0.3761(8) 0.237(2) 1.  0 d
  O13   O2-    2 b 0.5 0.5 0. 1.  0 d
  O14   O2-    4 j 0.3905(4) 0.5 -0.036(2) 1.  0 d
  O15   O2-    4 j 0.2843(4) 0.5 0.124(2) 1.  0 d
  O16   O2-    8 l 0.6730(3) 0.377(1) 0.200(1) 1.  0 d
  O17   O2-    8 l 0.7148(2) 0.1996(9) 0.290(1) 1.  0 d
  O18   O2-    4 k 0.25 0.379(1) 0.425(3) 1.  0 d
  O19   O2-    2 e 0.25 0. 0.486(4) 1.  0 d
_refine_ls_R_factor_all            0.035
_cod_database_code 1001417