#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007248.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_1007248
_chemical_name_systematic          'Barium tetracaesium hexakis(phosphate(V))'
_chemical_formula_structural       'Ba Cs4 (P O3)6'
_chemical_formula_sum              'Ba Cs4 O18 P6'
_publ_section_title
;
Structure of monobarium tetracaesium polyphosphate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    42
_journal_year                      1986
_journal_page_first                928
_journal_page_last                 930
_cell_length_a                     11.549(5)
_cell_length_b                     11.549(5)
_cell_length_c                     9.114(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1052.8
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.6
_symmetry_space_group_name_H-M     'P 3 1 c'
_symmetry_Int_Tables_number        159
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cs1+   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
  Ba1   Ba2+   2 b 0.3333 0.6667 0.7592(3) 1.  0 d
  Cs1   Cs1+   2 b 0.3333 0.6667 0.25 1.  0 d
  Cs2   Cs1+   6 c 0.2354(1) 0.0069(1) 0.5066(2) 1.  0 d
  P1    P5+    6 c 0.5503(4) 0.0057(4) 0.0006(6) 1.  0 d
  P2    P5+    6 c 0.3082(4) 0.2847(4) 0.2510(7) 1.  0 d
  O1    O2-    6 c 0.546(1) 0.120(1) 0.045(2) 1.  0 d
  O2    O2-    6 c 0.451(1) 0.580(1) -0.024(1) 1.  0 d
  O3    O2-    6 c 0.382(1) 0.426(1) 0.337(1) 1.  0 d
  O4    O2-    6 c 0.162(1) 0.209(1) 0.271(2) 1.  0 d
  O5    O2-    6 c 0.392(1) 0.221(1) 0.267(2) 1.  0 d
  O6    O2-    6 c 0.346(1) 0.319(1) 0.586(1) 1.  0 d
_refine_ls_R_factor_all            0.05
_cod_database_code 1007248