#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008807.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_1008807
_chemical_name_systematic
;
Sodium potassium oxotitanium phosphate(V) (0.99/0.01/1/1)
;
_chemical_formula_structural       'Na0.5 (Na0.492 K.008) (Ti O) (P O4)'
_chemical_formula_sum            'K0.008 Na0.992 O5 P Ti'
_[local]_cod_chemical_formula_sum_orig 'K.008 Na.992 O5 P Ti'
_publ_section_title                'Na Ti O P O4 and K Ti O P O4 at 110 K'
loop_
_publ_author_name
  'Dahaoui, S'
  'Hansen, N K'
  'Menaert, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    53
_journal_year                      1997
_journal_page_first                1173
_journal_page_last                 1176
_cell_length_a                     12.555(2)
_cell_length_b                     6.258(2)
_cell_length_c                     10.554(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       829.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  O2-   -2.000
  P5+    5.000
  Na1+   1.000
  K1+    1.000
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
  Ti1   Ti4+   4 a 0.37281(1) 0.52051(2) 0. 1.  0 d
  O1    O2-    4 a 0.29095(6) 0.5462(1) -0.12855(7) 1.  0 d
  Ti2   Ti4+   4 a 0.22859(1) 0.28885(2) 0.23696(2) 1.  0 d
  O2    O2-    4 a 0.25563(5) 0.4934(1) 0.12769(7) 1.  0 d
  P1    P5+    4 a 0.48113(1) 0.34054(3) 0.26904(2) 1.  0 d
  O3    O2-    4 a 0.47256(5) 0.5242(1) 0.17468(6) 1.  0 d
  O4    O2-    4 a 0.49351(5) 0.4322(1) 0.40437(6) 1.  0 d
  O5    O2-    4 a 0.38023(4) 0.20199(9) 0.26988(6) 1.  0 d
  O6    O2-    4 a 0.57531(4) 0.19186(9) 0.23620(7) 1.  0 d
  P2    P5+    4 a 0.18359(1) 0.52416(3) 0.50642(2) 1.  0 d
  O7    O2-    4 a 0.11745(5) 0.32975(9) 0.54468(6) 1.  0 d
  O8    O2-    4 a 0.10849(4) 0.71437(9) 0.49746(7) 1.  0 d
  O9    O2-    4 a 0.27016(5) 0.5546(1) 0.60905(6) 1.  0 d
  O10   O2-    4 a 0.24163(5) 0.4929(1) 0.38020(6) 1.  0 d
  Na1   Na1+   4 a 0.34398(3) 0.79843(6) 0.27765(4) 0.984(1)  0 d
  K1    K1+    4 a 0.382(1) 0.806(1) 0.324(1) 0.016(1)  0 d
  Na2   Na1+   4 a 0.09995(3) 0.75271(7) 0.07597(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ti1   0.00318(3) -0.00007(3) -0.00010(4) 0.00269(3) 0.00018(4) 0.00280(4)
  O1    0.0056(2) -0.0002(2) -0.0015(2) 0.0055(2) 0.0014(2) 0.0043(2)
  Ti2   0.00271(3) -0.00013(3) 0.00029(4) 0.00314(3) -0.00006(4) 0.00276(4)
  O2    0.0051(2) 0.0001(1) 0.0013(2) 0.0050(2) 0.0010(2) 0.0046(2)
  P1    0.00256(5) 0.00003(4) -0.00034(5) 0.00359(5) 0.00010(5) 0.00323(5)
  O3    0.0055(2) -0.0005(1) -0.0011(1) 0.0052(1) 0.0019(1) 0.0053(1)
  O4    0.0047(2) 0.0001(1) -0.0007(1) 0.0074(2) -0.0014(1) 0.0039(1)
  O5    0.0027(1) -0.0009(1) -0.0001(1) 0.0053(2) 0.0006(1) 0.0061(1)
  O6    0.0030(1) 0.0008(1) 0.0005(1) 0.0059(2) -0.0007(1) 0.0061(1)
  P2    0.00396(5) -0.00004(4) -0.00005(5) 0.00252(5) -0.00030(5) 0.00293(5)
  O7    0.0069(2) -0.0008(1) 0.0012(1) 0.00279(1) .0000(1) 0.0061(2)
  O8    0.0057(1) 0.0007(1) -0.0003(1) 0.0029(1) 0.0003(2) 0.0062(1)
  O9    0.0056(2) 0.0012(1) -0.0016(1) 0.0058(2) -0.0016(1) 0.0047(1)
  O10   0.0064(2) -0.0010(1) 0.0013(1) 0.0056(2) -0.0014(1) 0.0039(1)
  Na1   0.0143(1) 0.0012(1) 0.0024(1) 0.0088(1) 0.0001(1) 0.0096(1)
  K1    0.0143(1) 0.0012(1) 0.0024(1) 0.0088(1) 0.0001(1) 0.0096(1)
  Na2   0.0099(1) 0.0049(1) -0.0021(1) 0.0153(2) -0.0023(1) 0.0145(1)
_refine_ls_R_factor_all            0.013
_cod_database_code 1008807