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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001407.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_1001407
_chemical_name_systematic          'Potassium triniobium trisphosphate oxide'
_chemical_formula_structural       'K Nb3 P3 O15'
_chemical_formula_sum              'K Nb3 O15 P3'
_publ_section_title
;
A Niobium Phosphate Bronze with a Tunnel Structure: K Nb~3~ P~3~ O~15~
;
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                    80
_journal_year                      1989
_journal_page_first                12
_journal_page_last                 16
_cell_length_a                     13.3085(9)
_cell_length_b                     14.7382(10)
_cell_length_c                     6.4615(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1267.4
_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
  K1+    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 0.43757(2) 0.38721(2) 0. 1.  0 d
  Nb2   Nb5+   4 g 0.69285(2) 0.27711(2) 0. 1.  0 d
  Nb3   Nb5+   4 g 0.35872(2) -0.02661(2) 0. 1.  0 d
  K1    K1+    8 h 0.0086(3) 0.3233(3) 0.089(1) 0.5  0 d
  P1    P5+    4 g 0.27237(7) 0.20218(6) 0. 1.  0 d
  P2    P5+    4 g 0.37506(7) 0.37936(6) 0.5 1.  0 d
  P3    P5+    4 g 0.20613(7) 0.50253(6) 0. 1.  0 d
  O1    O2-    2 b 0.5 0.5 0. 1.  0 d
  O2    O2-    4 g 0.2999(3) 0.4445(3) 0. 1.  0 d
  O3    O2-    4 g 0.3624(3) 0.2660(2) 0. 1.  0 d
  O4    O2-    4 g 0.5659(2) 0.3256(2) 0. 1.  0 d
  O5    O2-    8 h 0.4418(2) 0.3866(2) 0.3084(3) 1.  0 d
  O6    O2-    4 g 0.7709(3) 0.3966(2) 0. 1.  0 d
  O7    O2-    4 g 0.6348(2) 0.1539(2) 0. 1.  0 d
  O8    O2-    4 g 0.8316(2) 0.2169(2) 0. 1.  0 d
  O9    O2-    8 h 0.7046(2) 0.2799(2) 0.3106(3) 1.  0 d
  O10   O2-    4 g 0.2958(2) 0.4533(2) 0.5 1.  0 d
  O11   O2-    4 g 0.3129(3) 0.1058(2) 0. 1.  0 d
  O12   O2-    8 h 0.1404(2) 0.4788(2) 0.1878(3) 1.  0 d
  O13   O2-    2 d 0.5 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.029