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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007094.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_1007094
_chemical_name_systematic          'Ammonium cerium cyclo-tetraphosphate'
_chemical_formula_structural       'Ce N H4 P4 O12'
_chemical_formula_sum            'Ce H4 N O12 P4'
_[local]_cod_chemical_formula_sum_orig 'H4 Ce N O12 P4'
_publ_section_title
;
Affinement de la Structure du Tetrametaphosphate d'Ammonium et de
Cerium, Ce N H~4~ P~4~ O~12~. Relation Entre la Forme Cubique des
Composes du Type Ln M^I^ P~4~ O~12~ et le Tetrametaphosphate
d'Aluminium Al~4~ (P~4~ O~12~)~3~
;
loop_
_publ_author_name
  'Rzaigui, M'
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    39
_journal_year                      1983
_journal_page_first                1612
_journal_page_last                 1613
_cell_length_a                     15.23(1)
_cell_length_b                     15.23(1)
_cell_length_c                     15.23(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3532.6
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'I -4 3 d'
_symmetry_Int_Tables_number        220
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/4+x,1/4+z,1/4+y'
  '3/4+x,1/4-z,3/4-y'
  '1/4-x,3/4-z,3/4+y'
  '3/4-x,3/4+z,1/4-y'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/4+z,1/4+y,1/4+x'
  '1/4-z,3/4-y,3/4+x'
  '3/4-z,3/4+y,1/4-x'
  '3/4+z,1/4-y,3/4-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/4+y,1/4+x,1/4+z'
  '3/4-y,3/4+x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4-x,3/4+z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  '3/4+x,3/4+z,3/4+y'
  '1/4+x,3/4-z,1/4-y'
  '3/4-x,1/4-z,1/4+y'
  '1/4-x,1/4+z,3/4-y'
  '1/2+y,1/2+z,1/2+x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  '3/4+z,3/4+y,3/4+x'
  '3/4-z,1/4-y,1/4+x'
  '1/4-z,1/4+y,3/4-x'
  '1/4+z,3/4-y,1/4-x'
  '1/2+z,1/2+x,1/2+y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4+x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4-y,1/4-x,1/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  N3-   -3.000
  P5+    5.000
  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
  Ce1   Ce3+  12 b 0.875 0. 0.25 1.  0 d
  N1    N3-   16 c 0.112(2) 0.112(2) 0.112(2) 0.75  0 d
  P1    P5+   48 e 0.1227(2) 0.2994(1) 0.3854(2) 1.  0 d
  O1    O2-   48 e 0.4236(5) 0.0328(4) 0.3393(4) 1.  0 d
  O2    O2-   48 e 0.4626(5) 0.1699(4) 0.2639(5) 1.  0 d
  O3    O2-   48 e 0.1132(4) 0.0852(4) 0.4237(5) 1.  0 d
  H1    H1+   12 b -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.03
_cod_database_code 1007094