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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001694.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_1001694
loop_
_publ_author_name
'Hervieu, M'
'Pelloquin, D'
'Michel, C'
'Caldes, M T'
'Raveau, B'
_publ_section_title
;
The ferrites Bi(n+1) Sr2(n+2) Ba(n-1) Fe(n+1) O6(n+4): a series of
intergrowths of the 2201 and 0201 structures
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              227
_journal_page_last               240
_journal_paper_doi               10.1006/jssc.1995.1338
_journal_volume                  118
_journal_year                    1995
_chemical_formula_structural     '(Bi3 Ba) Sr6 Fe3 O16'
_chemical_formula_sum            'Ba Bi3 Fe3 O16 Sr6'
_chemical_name_systematic
;
Bismuth barium strontium iron oxide (3/1/6/3/16)
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.837(1)
_cell_length_b                   3.837(1)
_cell_length_c                   61.15999(1000)
_cell_volume                     900.4
_refine_ls_R_factor_all          0.111
_cod_database_code               1001694
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,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
Bi1 Bi3+ 4 e 0. 0. 0.5746(1) 0.75 0 d
Ba1 Ba2+ 4 e 0. 0. 0.5746(1) 0.25 0 d
Bi2 Bi3+ 4 e 0. 0. 0.1219(1) 0.75 0 d
Ba2 Ba2+ 4 e 0. 0. 0.1219(1) 0.25 0 d
Sr1 Sr2+ 4 e 0. 0. 0.0305(2) 1. 0 d
Sr2 Sr2+ 4 e 0. 0. 0.6666(2) 1. 0 d
Sr3 Sr2+ 4 e 0. 0. 0.7271(3) 1. 0 d
Fe1 Fe3+ 2 b 0. 0. 0.5 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.1975(3) 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.5374(12) 1. 0 d
O3 O2- 4 e 0. 0. 0.0746(1) 1. 0 d
O4 O2- 4 e 0. 0. 0.6219(1) 1. 0 d
O5 O2- 4 e 0. 0. 0.1588(10) 1. 0 d
O6 O2- 8 g 0. 0.5 0.1975(3) 1. 0 d
O7 O2- 4 e 0. 0. 0.2311(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ba2+ 2.000
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000