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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/1/1007251.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_1007251
_chemical_name_systematic
;
Cadmium barium tetrakis(catena-phosphate(V))
;
_chemical_formula_structural       'Cd Ba (P O3)4'
_chemical_formula_sum              'Ba Cd O12 P4'
_publ_section_title
;
Structure cristalline du polyphophate de cadmium-baryum: Cd Ba (P O3)4
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                2453
_journal_page_last                 2456
_cell_length_a                     14.94(1)
_cell_length_b                     9.192(7)
_cell_length_c                     7.219(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.79(1)
_cell_angle_gamma                  90
_cell_volume                       991.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cd2+   2.000
  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+   4 e 0.36670(2) 0.10787(4) 0.01685(4) 1.  0 d
  Cd1   Cd2+   4 e 0.15718(3) 0.76690(4) 0.00211(5) 1.  0 d
  P1    P5+    4 e 0.55915(9) 0.16427(15) 0.37133(19) 1.  0 d
  P2    P5+    4 e 0.04118(9) 0.24853(15) 0.26176(20) 1.  0 d
  P3    P5+    4 e 0.67783(9) 0.48245(14) 0.86458(18) 1.  0 d
  P4    P5+    4 e 0.67669(9) 0.40058(15) 0.26028(19) 1.  0 d
  O1    O2-    4 e 0.5841(3) 0.3194(4) 0.2843(6) 1.  0 d
  O2    O2-    4 e 0.5882(3) 0.1888(5) 0.5834(5) 1.  0 d
  O3    O2-    4 e 0.0857(3) 0.0927(5) 0.2858(6) 1.  0 d
  O4    O2-    4 e 0.6556(3) 0.4943(4) 0.0809(5) 1.  0 d
  O5    O2-    4 e 0.4599(3) 0.1553(5) 0.3513(6) 1.  0 d
  O6    O2-    4 e 0.6140(3) 0.0456(5) 0.2999(6) 1.  0 d
  O7    O2-    4 e 0.9440(3) 0.2214(5) 0.2301(6) 1.  0 d
  O8    O2-    4 e 0.5631(3) 0.1550(5) 0.9200(6) 1.  0 d
  O9    O2-    4 e 0.6711(3) 0.6347(5) 0.7972(6) 1.  0 d
  O10   O2-    4 e 0.2542(3) 0.1071(5) 0.3287(6) 1.  0 d
  O11   O2-    4 e 0.7404(3) 0.2946(5) 0.2318(6) 1.  0 d
  O12   O2-    4 e 0.6920(3) 0.4992(5) 0.4205(6) 1.  0 d
_refine_ls_R_factor_all            0.033