#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000487.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_1000487
_chemical_name_systematic
;
Distrontium diiron(III) hydrogenphosphate(V) bis(phosphate(V))
difluoride
;
_chemical_formula_structural       'Sr2 Fe2 (H P O4) (P O4)2 F2'
_chemical_formula_sum            'F2 Fe2 H O12 P3 Sr2'
_[local]_cod_chemical_formula_sum_orig 'H F2 Fe2 O12 P3 Sr2'
_publ_section_title
;
Synthesis and crystal structure of two fluorophosphated compounds with
different infinite sheets: Sr2 Ga (H P O4) (P O4) F2 and Sr2 Fe2 (H P
O4) (P O4)2 F2
;
loop_
_publ_author_name
  'Le Meins, J-M'
  'Hemon-Ribaud, A'
  'Courbion, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    35
_journal_year                      1998
_journal_page_first                117
_journal_page_last                 132
_cell_length_a                     8.072(1)
_cell_length_b                     8.794(1)
_cell_length_c                     8.885(1)
_cell_angle_alpha                  102.46(1)
_cell_angle_beta                   115.95(1)
_cell_angle_gamma                  89.95(1)
_cell_volume                       550.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Fe3+   3.000
  P5+    5.000
  O2-   -2.000
  F1-   -1.000
  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
  Sr1   Sr2+   2 i 0.3948(1) 0.6961(1) 0.5817(1) 1.  0 d
  Sr2   Sr2+   2 i 0.1956(1) 0.1965(1) 0.5761(1) 1.  0 d
  Fe1   Fe3+   2 i 0.6741(1) 0.4278(1) 0.8373(1) 1.  0 d
  Fe2   Fe3+   2 i 0.8317(1) 0.0768(1) 0.1618(1) 1.  0 d
  P1    P5+    2 i 0.0021(1) 0.4344(1) 0.2389(1) 1.  0 d
  P2    P5+    2 i 0.2319(1) -0.0580(1) 0.2438(1) 1.  0 d
  P3    P5+    2 i 0.5503(1) 0.7453(1) 0.0012(1) 1.  0 d
  O1    O2-    2 i -0.0669(4) 0.5398(3) 0.3619(4) 1.  0 d
  O2    O2-    2 i 0.2996(4) 0.7865(3) 0.2816(3) 1.  0 d
  O3    O2-    2 i 0.0549(4) -0.0322(3) 0.2644(3) 1.  0 d
  O4    O2-    2 i 0.3871(4) 0.0705(3) 0.3946(3) 1.  0 d
  O5    O2-    2 i 0.6316(4) 0.6491(3) 0.8891(3) 1.  0 d
  O6    O2-    2 i 0.3723(3) 0.7931(3) 0.8696(3) 1.  0 d
  O7    O2-    2 i 0.0136(4) 0.2709(3) 0.2753(3) 1.  0 d
  O8    O2-    2 i 0.5205(4) 0.6528(3) 0.1165(3) 1.  0 d
  O9    O2-    2 i 0.2110(4) -0.0366(3) 0.0724(3) 1.  0 d
  O10   O2-    2 i 0.6857(4) 0.8862(3) 0.1325(3) 1.  0 d
  O11   O2-    2 i 0.1974(3) 0.5055(3) 0.2902(3) 1.  0 d
  O12   O2-    2 i 0.8730(4) 0.4307(3) 0.0537(3) 1.  0 d
  F1    F1-    2 i 0.8466(3) 0.1120(2) 0.4116(3) 1.  0 d
  F2    F1-    2 i 0.4423(3) 0.4103(2) 0.5982(3) 1.  0 d
  H1    H1+    2 i -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.041
_cod_database_code 1000487