data_1000278
_chemical_name_systematic          'Heptabarium copper hexairon(III) fluoride'
_chemical_formula_structural       'Ba7 Cu Fe6 F34'
_chemical_formula_sum              'Ba7 Cu F34 Fe6'
_publ_section_title
;
La structure magnetique du ferrimagnetique monodimensionnel Ba~7~ Cu
Fe~6~ F~34~ de type jarlite
;
loop_
_publ_author_name
  'Renaudin, J'
  'Ferey, G'
  'Drillon, M'
  'De=Kozak, A'
  'Samouel, M'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    308
_journal_year                      1989
_journal_page_first                1217
_journal_page_last                 1222
_cell_length_a                     16.892(4)
_cell_length_b                     11.331(1)
_cell_length_c                     7.646(2)
_cell_angle_alpha                  90
_cell_angle_beta                   101.75(2)
_cell_angle_gamma                  90
_cell_volume                       1432.8
_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
  Cu2+   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 0.2625(6) 0. 0.128(1) 1.  0 d
  Ba3   Ba2+   8 j 0.1421(5) 0.3015(6) 0.300(1) 1.  0 d
  Cu1   Cu2+   2 d 0. 0.5 0.5 1.  0 d
  Fe1   Fe3+   4 i 0.1738(4) 0. 0.5427(9) 1.  0 d
  Fe2   Fe3+   8 j 0.1098(3) 0.2411(4) 0.8009(7) 1.  0 d
  F1    F1-    8 j 0.3812(5) 0.1342(7) 0.031(1) 1.  0 d
  F2    F1-    8 j 0.1344(4) 0.1303(7) 0.995(1) 1.  0 d
  F3    F1-    8 j 0.2770(4) 0.2449(8) 0.197(1) 1.  0 d
  F4    F1-    8 j -0.0011(5) 0.2079(6) 0.803(1) 1.  0 d
  F5    F1-    8 j 0.4175(4) 0.1403(7) 0.389(1) 1.  0 d
  F6    F1-    8 j 0.1083(4) 0.1255(8) 0.617(1) 1.  0 d
  F7    F1-    8 j 0.2376(5) 0.1171(6) 0.456(1) 1.  0 d
  F8    F1-    4 i 0.2531(6) 0. 0.760(2) 1.  0 d
  F9    F1-    4 i 0.1130(7) 0. 0.303(2) 1.  0 d
  F10   F1-    4 i 0.4394(7) 0. 0.681(2) 1.  0 d
_refine_ls_R_factor_all            0.109