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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000498.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_1000498
_chemical_name_systematic          'Barium manganese iron fluoride (1/1/1/7)'
_chemical_formula_structural       'Ba Mn Fe F7'
_chemical_formula_sum              'Ba F7 Fe Mn'
_publ_section_title
;
Ordered magnetic frustration: XVII. Is Ba Mn Fe F7 frustrated?
Mossbauer spectrocopy, magnetic susceptibility, and magnetic structure
at 2 K
;
loop_
_publ_author_name
  'Lacorre, P'
  'Pannetier, J'
  'Pebler, J'
  'Nagel, J'
  'Babel, D'
  'de Kozak, A'
  'Samouel, M'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    101
_journal_year                      1992
_journal_page_first                296
_journal_page_last                 308
_cell_length_a                     5.5075(1)
_cell_length_b                     10.9584(2)
_cell_length_c                     9.1427(2)
_cell_angle_alpha                  90
_cell_angle_beta                   94.568(2)
_cell_angle_gamma                  90
_cell_volume                       550.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+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+   4 e 0.2280(9) 0.1685(4) 0.0425(6) 1.  0 d
  Mn1   Mn2+   4 e 0.8103(10) 0.0631(4) 0.3803(6) 1.  0 d
  Fe1   Fe3+   4 e 0.6926(4) 0.1205(2) 0.7665(3) 1.  0 d
  F1    F1-    4 e 0.404(1) 0.2823(5) 0.2853(6) 1.  0 d
  F2    F1-    4 e 0.4993(9) 0.0299(6) 0.2515(4) 1.  0 d
  F3    F1-    4 e 0.1445(10) 0.3996(4) 0.0107(5) 1.  0 d
  F4    F1-    4 e 0.9837(8) 0.4835(4) 0.2807(6) 1.  0 d
  F5    F1-    4 e 0.0972(8) 0.7378(4) 0.2144(5) 1.  0 d
  F6    F1-    4 e 0.3466(8) 0.6469(4) 0.9398(5) 1.  0 d
  F7    F1-    4 e 0.7159(10) 0.4053(4) 0.4754(6) 1.  0 d
_refine_ls_R_factor_all            0.085
_cod_database_code 1000498
_journal_paper_doi 10.1016/0022-4596(92)90185-X