#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002413.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_2002413
_chemical_name_systematic
;
Strontium iron aluminium oxide chloride (3/1.18/0.82/5/2)
;
_chemical_formula_structural       'Sr3 ((Fe1.18 Al0.82) O5) Cl2'
_chemical_formula_sum              'Al.82 Cl2 Fe1.18 O5 Sr3'
_publ_section_title
;
Synthese und Kristallstruktur von Sr3 Ga2 O5 Cl2 und Sr3 Fe1.18 Al0.82
O5 Cl2
;
loop_
_publ_author_name
  'Leib, W'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_volume                    119
_journal_year                      1988
_journal_page_first                157
_journal_page_last                 164
_cell_length_a                     9.550(2)
_cell_length_b                     9.550(2)
_cell_length_c                     9.550(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90.0(1)
_cell_angle_gamma                  90
_cell_volume                       871.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Al3+   3.000
  Fe3+   3.000
  Cl1-  -1.000
  O2-   -2.000
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 a 0.4155(6) 0.0634(6) 0.0003(6) 1.  0 d
  Sr2   Sr2+   2 a 0.0876(6) 0.0013(6) 0.4992(6) 1.  0 d
  Sr3   Sr2+   2 a 0.2668(5) 0.4531(5) 0.7341(5) 1.  0 d
  Sr4   Sr2+   2 a 0.2310(5) 0.6268(5) 0.2344(4) 1.  0 d
  Sr5   Sr2+   2 a 0.0001(5) 0.2600(5) 0.1644(4) 1.  0 d
  Sr6   Sr2+   2 a 0.5105(8) 0.8028(8) 0.6619(7) 1.  0 d
  Al1   Al3+   2 a 0.1022(7) 0.1345(6) 0.8533(7) 0.41  0 d
  Al2   Al3+   2 a 0.3954(7) 0.9477(7) 0.3488(7) 0.41  0 d
  Al3   Al3+   2 a 0.5945(6) 0.6430(6) 0.3424(7) 0.41  0 d
  Al4   Al3+   2 a 0.8976(8) 0.4230(7) 0.8387(8) 0.41  0 d
  Fe1   Fe3+   2 a 0.1022(7) 0.1345(6) 0.8533(7) 0.59  0 d
  Fe2   Fe3+   2 a 0.3954(7) 0.9477(7) 0.3488(7) 0.59  0 d
  Fe3   Fe3+   2 a 0.5945(6) 0.6430(6) 0.3424(7) 0.59  0 d
  Fe4   Fe3+   2 a 0.8976(8) 0.4230(7) 0.8387(8) 0.59  0 d
  Cl1   Cl1-   2 a 0.2867(23) 0.3665(22) 0.0604(23) 1.  0 d
  Cl2   Cl1-   2 a 0.2116(20) 0.7104(20) 0.5490(23) 1.  0 d
  Cl3   Cl1-   2 a 0.8258(20) 0.8261(22) 0.5591(21) 1.  0 d
  Cl4   Cl1-   2 a 0.6756(23) 0.2533(21) 0.0627(24) 1.  0 d
  O1    O2-    2 a 0.0026(50) 0.0076(45) 0.7417(48) 1.  0 d
  O2    O2-    2 a 0.4970(61) 0.0671(61) 0.2543(63) 1.  0 d
  O3    O2-    2 a 0.4760(52) 0.5532(62) 0.2387(60) 1.  0 d
  O4    O2-    2 a 0.0147(36) 0.5347(35) 0.7235(37) 1.  0 d
  O5    O2-    2 a 0.1514(44) 0.0407(41) 0.0235(41) 1.  0 d
  O6    O2-    2 a 0.3485(53) 0.0245(54) 0.5153(55) 1.  0 d
  O7    O2-    2 a 0.2571(38) 0.1955(40) 0.7703(39) 1.  0 d
  O8    O2-    2 a 0.2350(37) 0.8831(38) 0.2722(40) 1.  0 d
  O9    O2-    2 a 0.0001(45) 0.2762(50) 0.9099(33) 1.  0 d
  O10   O2-    2 a 0.5299(45) 0.8017(42) 0.3952(43) 1.  0 d
_refine_ls_R_factor_all            0.12