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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004110.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_1004110
_chemical_name_systematic
;
Dipotassium tribismuth oxide tris(phosphate)
;
_chemical_formula_structural       'K2 Bi3 O (P O4)3'
_chemical_formula_sum              'Bi3 K2 O13 P3'
_publ_section_title
;
The crystal structure, phase transition, and dielectric properties of
K2 Bi3 (P O4)3 O, a new oxyphosphate
;
loop_
_publ_author_name
  'Debreuille-Gresse, M F'
  'Drache, M'
  'Abraham, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    62
_journal_year                      1986
_journal_page_first                351
_journal_page_last                 359
_cell_length_a                     13.139(4)
_cell_length_b                     10.413(6)
_cell_length_c                     9.239(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1264.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  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
  Bi1   Bi3+   8 d 0.0834(1) 0.0524(1) 0.1933(1) 1.  0 d
  Bi2   Bi3+   4 c 0.0256(1) 0.25 0.5143(1) 1.  0 d
  K1    K1+    4 c 0.7673(3) 0.75 0.2036(5) 1.  0 d
  K2    K1+    4 c 0.7997(5) 0.25 0.1549(7) 1.  0 d
  P1    P5+    8 d 0.3429(3) 0.0274(4) 0.0569(4) 1.  0 d
  P2    P5+    8 d 0.0096(5) 0.7313(8) 0.0804(7) 0.5  0 d
  O1    O2-    8 d 0.346(1) -0.120(1) 0.069(2) 1.  0 d
  O2    O2-    8 d 0.352(1) 0.067(1) -0.102(1) 1.  0 d
  O3    O2-    8 d 0.244(1) 0.081(1) 0.120(2) 1.  0 d
  O4    O2-    8 d 0.431(1) 0.086(1) 0.139(1) 1.  0 d
  O5    O2-    4 c 0.602(1) 0.25 0.197(2) 1.  0 d
  O6    O2-    8 d 0.031(2) 0.832(3) -0.039(3) 0.5  0 d
  O7    O2-    8 d -0.075(2) 0.631(3) 0.038(3) 0.5  0 d
  O8    O2-    8 d 0.112(2) 0.656(3) 0.101(3) 0.5  0 d
  O9    O2-    8 d -0.022(2) 0.800(2) 0.219(2) 0.5  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
  Bi1   0.0262(3) -0.0013(2) -0.0084(2) 0.0186(3) 0.0018(2) 0.0214(3)
  Bi2   0.0112(3) 0. 0.0004(3) 0.0203(3) 0. 0.0173(3)
_refine_ls_R_factor_all            0.048