#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008454.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_1008454
_chemical_name_systematic
;
Dicalcium diammonium cyclo-hexaphosphate hexahydrate
;
_chemical_formula_structural       'Ca2 (N H4)2 (P6 O18) (H2 O)6'
_chemical_formula_sum            'Ca2 H20 N2 O24 P6'
_[local]_cod_chemical_formula_sum_orig 'H20 Ca2 N2 O24 P6'
_publ_section_title
;
Crystal chemistry of cyclo-Hexaphosphates. XII. Structure of Ammonium
Calcium cyclo-Hexaphosphate Hexahydrate
;
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                2005
_journal_page_last                 2007
_cell_length_a                     12.821
_cell_length_b                     12.537(6)
_cell_length_c                     7.029(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1129.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 21 21 2'
_symmetry_Int_Tables_number        18
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  N3-   -3.000
  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+   4 c 0.17488(6) 0.24882(7) 0.1593(1) 1.  0 d
  P1    P5+    4 c 0.15055(8) 0.15864(9) 0.6741(2) 1.  0 d
  P2    P5+    4 c 0.82400(9) 0.01642(8) 0.9398(2) 1.  0 d
  P3    P5+    4 c 0.95109(8) 0.20767(9) 0.8658(2) 1.  0 d
  N1    N3-    2 a 0. 0. 0.354(1) 1.  4 d
  N2    N3-    2 b 0.5 0. -0.012(1) 1.  4 d
  O1    O2-    4 c 0.8259(3) 0.8364(3) 0.4684(4) 1.  0 d
  O2    O2-    4 c 0.7925(2) 0.7731(3) 0.8109(5) 1.  0 d
  O3    O2-    4 c 0.1599(3) 0.0363(3) 0.7345(4) 1.  0 d
  O4    O2-    4 c 0.5271(2) 0.3244(3) 0.3062(5) 1.  0 d
  O5    O2-    4 c 0.1606(3) 0.0647(3) 0.0910(4) 1.  0 d
  O6    O2-    4 c 0.2269(3) 0.4205(3) 0.0618(6) 1.  0 d
  O7    O2-    4 c 0.9232(3) 0.0935(3) 0.9527(6) 1.  0 d
  O8    O2-    4 c 0.8564(2) 0.2555(3) 0.7788(5) 1.  0 d
  O9    O2-    4 c 0.0097(3) 0.2670(3) 0.0117(5) 1.  0 d
  O10   O2-    4 c 0.4374(3) 0.8673(3) 0.6504(6) 1.  2 d
  O11   O2-    4 c 0.3906(4) 0.2859(5) 0.6161(7) 1.  2 d
  O12   O2-    4 c 0.8551(5) 0.5199(6) 0.6632(8) 1.  2 d
  H1    H1+    4 c 0.543(7) 0.467(7) 0.69(1) 1.  0 d
  H2    H1+    4 c 0.537(6) 0.578(7) 0.60(1) 1.  0 d
  H3    H1+    4 c 0.939(6) 0.481(7) 0.95(1) 1.  0 d
  H4    H1+    4 c 0.002(8) 0.446(8) 0.06(1) 1.  0 d
  H5    H1+    4 c 0.563(7) 0.099(7) 0.53(1) 1.  0 d
  H6    H1+    4 c 0.530(7) 0.188(7) 0.65(1) 1.  0 d
  H7    H1+    4 c 0.156(7) 0.773(7) 0.30(1) 1.  0 d
  H8    H1+    4 c 0.872(7) 0.226(7) 0.52(1) 1.  0 d
  H9    H1+    4 c 0.627(7) 0.062(7) 0.40(1) 1.  0 d
  H10   H1+    4 c 0.311(8) 0.934(7) 0.24(1) 1.  0 d
_refine_ls_R_factor_all            0.035