#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000435.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_1000435
_chemical_name_systematic
;
Diiron(III) ammonium hydroxide bis(phosphate(V)) dihydrate
;
_chemical_name_mineral             'Spheniscidite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Fe2 (N H4) (O H) (P O4)2 (H2 O)2'
_chemical_formula_sum              'H9 Fe2 N O11 P2'
_publ_section_title                'Synthetic spheniscidite'
loop_
_publ_author_name
  'Cavellec, M'
  'Riou, D'
  'Ferey, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    50
_journal_year                      1994
_journal_page_first                1379
_journal_page_last                 1381
_cell_length_a                     9.8232(6)
_cell_length_b                     9.7376(8)
_cell_length_c                     9.8716(8)
_cell_angle_alpha                  90
_cell_angle_beta                   102.803(8)
_cell_angle_gamma                  90
_cell_volume                       920.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 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,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  P5+    5.000
  O2-   -2.000
  N3-   -3.000
  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
  Fe1   Fe3+   4 e 0.60167(3) 0.23175(3) 0.31330(3) 1.  0 d
  Fe2   Fe3+   4 e 0.88696(3) 0.95511(3) 0.87003(3) 1.  0 d
  P1    P5+    4 e 0.79641(6) 0.03494(6) 0.14807(6) 1.  0 d
  P2    P5+    4 e 0.79230(6) 0.18304(6) 0.63129(6) 1.  0 d
  O1    O2-    4 e 0.7814(2) 0.0406(2) 0.6986(2) 1.  0 d
  O2    O2-    4 e 0.6877(2) 0.1309(2) 0.1833(2) 1.  0 d
  O3    O2-    4 e 0.7135(2) 0.3934(2) 0.2846(2) 1.  0 d
  O4    O2-    4 e 0.7623(2) 0.0184(2) -0.0121(2) 1.  0 d
  O5    O2-    4 e 0.0549(2) -0.0931(2) 0.8012(2) 1.  0 d
  O6    O2-    4 e 0.7375(2) 0.1688(2) 0.4751(2) 1.  0 d
  O7    O2-    4 e 0.5007(2) 0.3587(2) 0.4403(2) 1.  0 d
  O8    O2-    4 e 0.4451(2) 0.2718(2) 0.1578(2) 1.  0 d
  O9    O2-    4 e 0.7952(2) 0.7840(2) 0.8045(2) 1.  0 d
  O10   O2-    4 e 0.4941(2) 0.0534(2) 0.3443(2) 1.  2 d
  O11   O2-    4 e 0.6809(3) 0.8532(2) 0.4654(2) 1.  2 d
  N1    N3-    4 e 0.5103(3) 0.1894(3) 0.8969(3) 1.  4 d
  H1    H1+    4 e -1. -1. -1. 9.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Fe1   0.0069(2) 0.0007(1) 0.0008(1) 0.0075(2) -0.0002(1) 0.0064(2)
  Fe2   0.0073(2) -0.0003(1) 0.0011(1) 0.0078(2) -0.0003(1) 0.0061(2)
  P1    0.0071(2) 0.0006(2) 0.0022(2) 0.0071(2) -0.0006(2) 0.0072(2)
  P2    0.0074(2) -0.0003(2) -0.0002(2) 0.0064(2) 0.0003(2) 0.0064(2)
  O1    0.0123(8) -0.0010(6) -0.0015(6) 0.0078(7) 0.0025(6) 0.0107(7)
  O2    0.0124(8) 0.0046(6) 0.0036(6) 0.0138(8) -0.0023(6) 0.0110(8)
  O3    0.0132(8) -0.0004(6) 0.0060(6) 0.0078(7) -0.0013(6) 0.0133(8)
  O4    0.0096(7) 0.0021(6) 0.0013(6) 0.0135(8) -0.0013(6) 0.0068(7)
  O5    0.0097(7) -0.0019(6) 0.0025(6) 0.0118(8) -0.0032(6) 0.0101(7)
  O6    0.0142(8) 0.0022(6) -0.0018(6) 0.0127(8) 0.0004(6) 0.0074(7)
  O7    0.0088(7) -0.0009(6) 0.0020(6) 0.0088(7) -0.0003(6) 0.0084(7)
  O8    0.0088(7) 0.0044(6) -0.0006(6) 0.0179(9) -0.0015(6) 0.0098(7)
  O9    0.0171(8) -0.0055(6) 0.0034(6) 0.0100(8) -0.0011(6) 0.0104(8)
  O10   0.0118(8) -0.0034(7) 0.0016(8) 0.0184(9) 0.0071(8) 0.029(1)
  O11   0.033(1) -0.0034(9) 0.0098(9) 0.022(1) -0.0066(8) 0.023(1)
  N1    0.020(1) 0.0013(9) 0.0030(9) 0.027(1) 0.0048(9) 0.016(1)
_refine_ls_R_factor_all            0.026