#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008509.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_1008509
loop_
_publ_author_name
'Fanjat, N'
'Soubeyroux, J L'
_publ_section_title
;
Powder neutron diffraction study of Fe₂Na₃(P O₄)₃ in the low
temperature phase
;
_journal_coden_ASTM              JMMMDC
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              933
_journal_page_last               934
_journal_volume                  104
_journal_year                    1992
_chemical_formula_structural     'Fe2 Na3 (P O4)3'
_chemical_formula_sum            'Fe2 Na3 O12 P3'
_chemical_name_systematic        'Diiron(III) trisodium tris(phosphate)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.1(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.07(7)
_cell_length_b                   8.740(5)
_cell_length_c                   8.724(9)
_cell_volume                     940.1
_refine_ls_R_factor_all          0.0176
_cod_database_code               1008509
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-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+ 8 f 0.109(8) 0.235(1) 0.059(1) 1. 0 d
O1 O2- 8 f 0.145(8) 0.43 0.224(7) 1. 0 d
O2 O2- 8 f 0.416(2) 0.461(3) 0.059(3) 1. 0 d
O3 O2- 8 f 0.258(3) 0.171(2) 0.243(5) 1. 0 d
O4 O2- 8 f 0.328(1) 0.144(4) 0.070(2) 1. 0 d
O5 O2- 8 f 0.472(9) 0.151(8) 0.436(3) 1. 0 d
O6 O2- 8 f 0.074(4) 0.140(8) 0.243(5) 1. 0 d
P1 P5+ 8 f 0.358 0.107(8) 0.270(8) 1. 0 d
P2 P5+ 4 e 0. 0.033(2) 0.25 1. 0 d
Na1 Na1+ 4 d 0.25 0.25 0.5 1. 0 d
Na2 Na1+ 8 f 0.331(4) 0.368(9) 0.282(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
P5+ 5.000
Na1+ 1.000
