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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000430.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_1000430
loop_
_publ_author_name
'Le Meins, J-M'
'Hemon-Ribaud, A'
'Laligant, Y'
'Courbion, G'
_publ_section_title
;
A new fluorophosphate with a laueite-type structural unit: synthesis,
TEM study and crystal structure of Sr Fe P O4 F2
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              391
_journal_page_last               404
_journal_volume                  34
_journal_year                    1997
_chemical_formula_structural     'Sr (Fe (P O4) F2)'
_chemical_formula_sum            'F2 Fe O4 P Sr'
_chemical_name_systematic        'Strontium phosphatodifluoroferrate(III)'
_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                 103.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.207(1)
_cell_length_b                   12.216(1)
_cell_length_c                   7.037(1)
_cell_volume                     436.1
_refine_ls_R_factor_all          0.039
_cod_database_code               1000430
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
Sr1 Sr2+ 4 e 0.4595(1) 0.2040(1) 0.3105(1) 1. 0 d
Fe1 Fe3+ 2 b 0. 0. 0.5 1. 0 d
Fe2 Fe3+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 4 e 0.4350(2) 0.1155(1) 0.8051(1) 1. 0 d
O1 O2- 4 e 0.4262(6) 0.2204(2) 0.6898(4) 1. 0 d
O2 O2- 4 e 0.3560(5) 0.0157(2) 0.6701(4) 1. 0 d
O3 O2- 4 e 0.2370(5) 0.1224(2) -0.0575(4) 1. 0 d
O4 O2- 4 e 0.2886(5) 0.8987(2) 0.0633(4) 1. 0 d
F1 F1- 4 e 0.3840(5) 0.3549(2) 0.0517(4) 1. 0 d
F2 F1- 4 e 0.1082(5) 0.0586(2) 0.2710(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
F1- -1.000
