#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001846.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_1001846
loop_
_publ_author_name
'Gabelica-Robert, M'
'Goreaud, M'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
The pyrophosphate Na Fe P2 O7: A cage structure
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              389
_journal_page_last               395
_journal_paper_doi               10.1016/0022-4596(82)90184-0
_journal_volume                  45
_journal_year                    1982
_chemical_formula_structural     'Na Fe (P2 O7)'
_chemical_formula_sum            'Fe Na O7 P2'
_chemical_name_systematic
;
Iron(III) sodium diphosphate(V) - HT-form II
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.858(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3244(13)
_cell_length_b                   7.9045(7)
_cell_length_c                   9.5745(15)
_cell_volume                     514.5
_refine_ls_R_factor_all          0.04
_cod_database_code               1001846
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
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
Na1 Na1+ 4 e 0.28768(18) 0.47768(18) 0.29340(15) 1. 0 d
Fe1 Fe3+ 4 e 0.25959(3) 0.00883(3) 0.24937(3) 1. 0 d
P1 P5+ 4 e 0.07355(6) 0.25412(5) 0.45559(4) 1. 0 d
P2 P5+ 4 e 0.67295(6) 0.21144(5) 0.45472(5) 1. 0 d
O1 O2- 4 e 0.87705(18) 0.15348(17) 0.44124(16) 1. 0 d
O2 O2- 4 e 0.18939(21) 0.28450(17) 0.62093(14) 1. 0 d
O3 O2- 4 e 0.01146(18) 0.41546(16) 0.36353(15) 1. 0 d
O4 O2- 4 e 0.18136(22) 0.13467(19) 0.39169(16) 1. 0 d
O5 O2- 4 e 0.53313(19) 0.08587(18) 0.35008(15) 1. 0 d
O6 O2- 4 e 0.69212(21) 0.20154(17) 0.61750(14) 1. 0 d
O7 O2- 4 e 0.63560(19) 0.39363(16) 0.39793(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
