#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007179.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_1007179
_chemical_name_systematic
;
Calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
_chemical_formula_structural       'Ca Na2 P4 O12 (H2 O)5.5'
_chemical_formula_sum            'Ca H11 Na2 O17.5 P4'
_[local]_cod_chemical_formula_sum_orig 'H11 Ca Na2 O17.5 P4'
_publ_section_title
;
Crystal structures of two new types of cyclo-tetraphosphates:
tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    44
_journal_year                      1988
_journal_page_first                212
_journal_page_last                 216
_cell_length_a                     27.88(10)
_cell_length_b                     7.536(5)
_cell_length_c                     7.378(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1550.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m a 2'
_symmetry_Int_Tables_number        28
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,y,z'
  '1/2+x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  Na1+   1.000
  O2-   -2.000
  H1+    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
  Ca1   Ca2+   2 a 0. 0. 0. 1.  0 d
  Ca2   Ca2+   2 c 0.25 0.3718(3) 0.6183(4) 1.  0 d
  P1    P5+    4 d 0.04968(7) 0.2925(3) 0.3414(4) 1.  0 d
  P2    P5+    4 d 0.05558(7) 0.6884(3) 0.3313(3) 1.  0 d
  P3    P5+    4 d 0.19791(8) 0.7170(3) 0.9129(3) 1.  0 d
  P4    P5+    4 d 0.19704(8) 0.4374(3) 0.1889(3) 1.  0 d
  Na1   Na1+   4 d 0.3765(1) 0.0261(6) 0.1048(8) 1.  0 d
  Na2   Na1+   4 d 0.1320(1) 0.4781(5) 0.6142(6) 1.  0 d
  O1    O2-    4 d 0.4178(2) 0.2602(10) 0.4954(11) 1.  0 d
  O2    O2-    4 d 0.4489(2) 0.1711(7) 0.1822(10) 1.  0 d
  O3    O2-    4 d 0.4449(2) 0.4871(8) 0.2597(8) 1.  0 d
  O4    O2-    4 d 0.0036(2) 0.7030(9) 0.4242(8) 1.  0 d
  O5    O2-    4 d 0.0907(2) 0.7105(10) 0.4772(10) 1.  0 d
  O6    O2-    4 d 0.4422(2) 0.8007(8) 0.1671(10) 1.  0 d
  O7    O2-    4 d 0.1986(2) 0.5699(9) 0.7773(11) 1.  0 d
  O8    O2-    4 d 0.3354(2) 0.8656(9) 0.8931(10) 1.  0 d
  O9    O2-    4 d 0.3369(2) 0.3150(9) 0.0967(11) 1.  0 d
  O10   O2-    4 d 0.1954(2) 0.4532(9) 0.3878(8) 1.  0 d
  O11   O2-    2 c 0.25 0.3916(13) 0.1212(13) 1.  0 d
  O12   O2-    2 c 0.25 0.8017(12) 0.9331(15) 1.  0 d
  O13   O2-    4 d 0.3103(2) 0.6357(9) 0.1112(10) 1.  0 d
  O14   O2-    4 d 0.4162(3) 0.4865(11) 0.8768(10) 1.  2 d
  O15   O2-    4 d 0.1853(3) 0.2105(11) 0.7521(11) 1.  2 d
  O16   O2-    4 d 0.0731(2) 0.0095(11) 0.8022(11) 1.  2 d
  O17   O2-    4 d 0.4995(3) 0.2816(10) 0.8279(11) 1.  2 d
  O18   O2-    4 d 0.1548(3) -0.0123(13) 0.3991(14) 1.  2 d
  O19   O2-    2 c 0.25 0.0926(15) 0.4593(20) 1.  2 d
  H1    H1+    4 d -1. -1. -1. 11.  0 dum
_refine_ls_R_factor_all            0.066
_cod_database_code 1007179