#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000435.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
loop_
_publ_author_name
'Cavellec, M'
'Riou, D'
'Ferey, G'
_publ_section_title              'Synthetic spheniscidite'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1379
_journal_page_last               1381
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe2 (N H4) (O H) (P O4)2 (H2 O)2'
_chemical_formula_sum            'Fe2 H9 N O11 P2'
_chemical_name_mineral           Spheniscidite
_chemical_name_systematic
;
Diiron(III) ammonium hydroxide bis(phosphate(V)) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.803(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8232(6)
_cell_length_b                   9.7376(8)
_cell_length_c                   9.8716(8)
_cell_volume                     920.8
_refine_ls_R_factor_all          0.026
_cod_original_formula_sum        'H9 Fe2 N O11 P2'
_cod_database_code               1000435
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_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_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
