#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007089.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_1007089
_chemical_name_systematic          'Dibarium trizinc catena-phosphate'
_chemical_formula_structural       'Ba2 Zn3 P10 O30'
_chemical_formula_sum              'Ba2 O30 P10 Zn3'
_publ_section_title
;
Crystal Structure of a Barium-Zinc Decametaphosphate Ba~2~ Zn~3~ P~10~
O~30~
;
loop_
_publ_author_name
  'Bagieu-Beucher, M'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    45
_journal_year                      1982
_journal_page_first                159
_journal_page_last                 163
_cell_length_a                     21.738(15)
_cell_length_b                     5.356(5)
_cell_length_c                     10.748(8)
_cell_angle_alpha                  90
_cell_angle_beta                   99.65(3)
_cell_angle_gamma                  90
_cell_volume                       1233.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 2/n 1'
_symmetry_Int_Tables_number        13
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2-x,y,1/2-z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Zn2+   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 g 0.57580(2) 0.4983(1) 0.18736(4) 1.  0 d
  Zn1   Zn2+   2 b 0.5 0.5 0.5 1.  0 d
  Zn2   Zn2+   2 ? 0.25 0.4514(2) 0.75 1.  0 d
  Zn3   Zn2+   2 ? 0.25 0.5307(2) 0.25 1.  0 d
  P1    P5+    4 g 0.42580(9) 0.0939(4) 0.0552(2) 1.  0 d
  P2    P5+    4 g 0.47814(7) -0.0158(4) 0.3173(2) 1.  0 d
  P3    P5+    4 g 0.37042(8) -0.2145(4) 0.4134(2) 1.  0 d
  P4    P5+    4 g 0.30431(8) -0.0444(8) 0.6222(2) 1.  0 d
  P5    P5+    4 g 0.20406(9) 0.2234(4) 0.4789(2) 1.  0 d
  O1    O2-    4 g 0.4595(3) -0.078(1) 0.1694(5) 1.  0 d
  O2    O2-    4 g 0.4140(2) -0.007(1) 0.3666(5) 1.  0 d
  O3    O2-    4 g 0.3504(3) -0.056(1) 0.5249(6) 1.  0 d
  O4    O2-    4 g 0.2356(2) -0.032(1) 0.5395(5) 1.  0 d
  O5    O2-    4 g 0.3586(3) 0.116(1) 0.0979(5) 1.  0 d
  O6    O2-    4 g 0.4544(3) 0.348(1) 0.0586(6) 1.  0 d
  O7    O2-    4 g 0.4211(3) -0.050(1) -0.0653(5) 1.  0 d
  O8    O2-    4 g 0.5051(3) 0.240(1) 0.3365(5) 1.  0 d
  O9    O2-    4 g 0.5168(3) -0.234(1) 0.3692(5) 1.  0 d
  O10   O2-    4 g 0.3162(3) -0.245(1) 0.3108(7) 1.  0 d
  O11   O2-    4 g 0.4066(3) -0.439(1) 0.4620(6) 1.  0 d
  O12   O2-    4 g 0.3180(3) 0.195(1) 0.6918(6) 1.  0 d
  O13   O2-    4 g 0.3093(3) -0.283(1) 0.6950(6) 1.  0 d
  O14   O2-    4 g 0.2433(3) 0.317(1) 0.3896(6) 1.  0 d
  O15   O2-    4 g 0.1908(3) 0.394(1) 0.5809(5) 1.  0 d
_refine_ls_R_factor_all            0.041
_cod_database_code 1007089