data_1000430
_chemical_name_systematic          'Strontium phosphatodifluoroferrate(III)'
_chemical_formula_structural       'Sr (Fe (P O4) F2)'
_chemical_formula_sum              'F2 Fe O4 P Sr'
_publ_section_title
;
A new fluorophosphate with a laueite-type structural unit: synthesis,
TEM study and crystal structure of Sr Fe P O4 F2
;
loop_
_publ_author_name
  'Le=Meins, J-M'
  'Hemon-Ribaud, A'
  'Laligant, Y'
  'Courbion, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                391
_journal_page_last                 404
_cell_length_a                     5.207(1)
_cell_length_b                     12.216(1)
_cell_length_c                     7.037(1)
_cell_angle_alpha                  90
_cell_angle_beta                   103.00(2)
_cell_angle_gamma                  90
_cell_volume                       436.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Fe3+   3.000
  P5+    5.000
  O2-   -2.000
  F1-   -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+   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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Sr1   0.018(1) -0.004(1) -0.002(1) 0.010(1) 0.002(1) 0.011(1)
  Fe1   0.010(1) .000(1) 0.001(1) 0.007(1) -0.001(1) 0.005(1)
  Fe2   0.009(1) .000(1) 0.001(1) 0.006(1) .000(1) 0.006(1)
  P1    0.008(1) .000(1) 0.002(1) 0.007(1) .000(1) 0.006(1)
  O1    0.018(1) 0.001(1) 0.005(1) 0.009(1) 0.006(1) 0.012(1)
  O2    0.011(1) -0.001(1) 0.001(1) 0.010(1) -0.004(1) 0.010(1)
  O3    0.010(1) -0.001(1) 0.004(1) 0.008(1) -0.001(1) 0.009(1)
  O4    0.008(1) 0.001(1) -0.002(1) 0.011(1) -0.003(1) 0.013(1)
  F1    0.015(1) -0.001(1) 0.001(1) 0.008(1) 0.001(1) 0.011(1)
  F2    0.014(1) -0.004(1) 0.002(1) 0.012(1) .000(1) 0.006(1)
_refine_ls_R_factor_all            0.039