#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008944.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_1008944
_chemical_name_systematic
;
Dibarium trilithium heptakis(catena-phosphate)
;
_chemical_formula_structural       'Ba2 Li3 (P O3)7'
_chemical_formula_sum              'Ba2 Li3 O21 P7'
_publ_section_title
;
Crystal data and crystal structure of barium-lithium polyphosphate Ba2
Li3 (P O3)7
;
loop_
_publ_author_name
  'El Horr, N'
  'Bagieu, M'
  'Guitel, J C'
  'Tordjman, I'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    169
_journal_year                      1984
_journal_page_first                73
_journal_page_last                 82
_cell_length_a                     18.01399(800)
_cell_length_b                     8.535(3)
_cell_length_c                     11.584(5)
_cell_angle_alpha                  90
_cell_angle_beta                   104.48(2)
_cell_angle_gamma                  90
_cell_volume                       1724.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/a 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,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  P5+    5.000
  O2-   -2.000
  Li1+   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
  Ba1   Ba2+   4 e 0.19763(2) 0.06603(5) 0.03603(4) 1.  0 d
  Ba2   Ba2+   4 e 0.31271(2) 0.05386(6) 0.47231(4) 1.  0 d
  P1    P5+    4 e 0.24685(10) 0.4382(2) 0.2449(2) 1.  0 d
  P2    P5+    4 e 0.36346(10) 0.1604(2) 0.8819(2) 1.  0 d
  P3    P5+    4 e 0.38374(10) 0.3995(2) 0.7060(2) 1.  0 d
  P4    P5+    4 e 0.50673(11) 0.3746(2) 0.1618(2) 1.  0 d
  P5    P5+    4 e 0.99209(9) 0.3658(2) 0.3333(2) 1.  0 d
  P6    P5+    4 e 0.11307(9) 0.3945(2) 0.7848(2) 1.  0 d
  P7    P5+    4 e 0.13803(10) 0.1460(2) 0.6184(2) 1.  0 d
  O1    O2-    4 e 0.1793(3) 0.0503(7) 0.7361(5) 1.  0 d
  O2    O2-    4 e 0.2492(3) 0.3497(7) 0.3559(5) 1.  0 d
  O3    O2-    4 e 0.2408(3) 0.3623(7) 0.1286(5) 1.  0 d
  O4    O2-    4 e 0.3227(3) 0.0589(7) 0.7660(4) 1.  0 d
  O5    O2-    4 e 0.4329(3) 0.0813(8) 0.9505(6) 1.  0 d
  O6    O2-    4 e 0.3934(7) 0.3061(9) 0.8213(6) 1.  0 d
  O7    O2-    4 e 0.3056(3) 0.2165(9) 0.9416(6) 1.  0 d
  O8    O2-    4 e 0.3880(3) 0.2950(8) 0.6063(5) 1.  0 d
  O9    O2-    4 e 0.3198(4) 0.5064(10) 0.6942(10) 1.  0 d
  O10   O2-    4 e 0.0397(4) 0.9983(9) 0.2614(6) 1.  0 d
  O11   O2-    4 e 0.0703(3) 0.2060(7) 0.1247(5) 1.  0 d
  O12   O2-    4 e 0.4643(3) 0.2681(8) 0.2327(6) 1.  0 d
  O13   O2-    4 e 0.4461(5) 0.4488(10) 0.0671(6) 1.  0 d
  O14   O2-    4 e 0.4669(3) 0.9815(7) 0.2539(5) 1.  0 d
  O15   O2-    4 e 0.4448(3) 0.1576(8) 0.4194(5) 1.  0 d
  O16   O2-    4 e 0.0768(3) 0.3703(7) 0.3760(5) 1.  0 d
  O17   O2-    4 e 0.0997(5) 0.2838(9) 0.6713(6) 1.  0 d
  O18   O2-    4 e 0.1115(3) 0.2992(7) 0.8901(5) 1.  0 d
  O19   O2-    4 e 0.3228(4) -0.0006(10) 0.2171(7) 1.  0 d
  O20   O2-    4 e 0.1957(3) 0.2027(8) 0.5583(6) 1.  0 d
  O21   O2-    4 e 0.0711(3) 0.0564(8) 0.5483(6) 1.  0 d
  Li1   Li1+   4 e 0.4613(8) 0.355(2) 0.514(2) 1.  0 d
  Li2   Li1+   4 e 0.1560(16) 0.228(3) 0.365(3) 1.  0 d
  Li3   Li1+   4 e 0.0445(7) 0.365(2) -0.004(1) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1008944
_journal_paper_doi 10.1524/zkri.1984.169.1-4.73