#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008650.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_1008650
_chemical_name_systematic
;
Heptabarium manganese hexairon(III) fluoride
;
_chemical_formula_structural       'Ba7 Mn Fe6 F34'
_chemical_formula_sum              'Ba7 F34 Fe6 Mn'
_publ_section_title
;
Systemes magnetiques de basse dimensionnalite dans des fluorures de
type usovite et jarlite
;
loop_
_publ_author_name
  'le=Lirzin, A'
  'Soubeyroux, J L'
  'Tressaud, A'
  'Georges, R'
  'Darriet, J'
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_coden_ASTM                JCPBAN
_journal_volume                    88
_journal_year                      1991
_journal_page_first                2173
_journal_page_last                 2189
_cell_length_a                     17.06099(300)
_cell_length_b                     11.410(2)
_cell_length_c                     7.687(2)
_cell_angle_alpha                  90
_cell_angle_beta                   102.29(2)
_cell_angle_gamma                  90
_cell_volume                       1462.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mn2+   2.000
  Fe3+   3.000
  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
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   4 i 0.258(7) 0. 0.112(8) 1.  0 d
  Ba3   Ba2+   8 j 0.148(2) 0.315(4) 0.328(8) 1.  0 d
  Mn1   Mn2+   2 d 0. 0.5 0.5 1.  0 d
  Fe1   Fe3+   4 i 0.168(3) 0. 0.571(7) 1.  0 d
  Fe2   Fe3+   8 j 0.106(2) 0.244(3) 0.793(6) 1.  0 d
  F1    F1-    8 j 0.384(3) 0.130(5) 0.029(9) 1.  0 d
  F2    F1-    8 j 0.129(3) 0.132(4) .000(7) 1.  0 d
  F3    F1-    8 j 0.262(3) 0.243(3) 0.181(6) 1.  0 d
  F4    F1-    8 j 0.994(3) 0.222(4) 0.799(5) 1.  0 d
  F5    F1-    8 j 0.420(2) 0.138(5) 0.392(8) 1.  0 d
  F6    F1-    8 j 0.114(2) 0.125(5) 0.630(7) 1.  0 d
  F7    F1-    8 j 0.225(3) 0.106(4) 0.443(7) 1.  0 d
  F8    F1-    4 i 0.257(4) 0. 0.78(1) 1.  0 d
  F9    F1-    4 i 0.127(4) 0. 0.30(1) 1.  0 d
  F10   F1-    4 i 0.450(4) 0. 0.67(1) 1.  0 d
_refine_ls_R_factor_all            0.083
_cod_database_code 1008650