data_1000448
_chemical_name_systematic
;
Dibarium manganese nickel heptafluoride chloride
;
_chemical_formula_structural       'Ba2 Mn Ni F7 Cl'
_chemical_formula_sum              'Ba2 Cl F7 Mn Ni'
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
loop_
_publ_author_name
  'Fompeyrine, J'
  'Darriet, J'
  'Maguer, J-J'
  'Greneche, J M'
  'Courbion, G'
  'Roisnel, T'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    131
_journal_year                      1997
_journal_page_first                198
_journal_page_last                 214
_cell_length_a                     7.746(1)
_cell_length_b                     5.820(1)
_cell_length_c                     8.898(1)
_cell_angle_alpha                  90
_cell_angle_beta                   106.63(1)
_cell_angle_gamma                  90
_cell_volume                       384.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mn2+   2.000
  Ni2+   2.000
  Cl1-  -1.000
  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 e 0.323(2) 0.25 0.576(3) 1.  0 d
  Ba2   Ba2+   2 e 0.323(1) 0.25 0.081(3) 1.  0 d
  Mn1   Mn2+   2 e 0.830(2) 0.25 0.723(3) 0.5  0 d
  Ni1   Ni2+   2 e 0.830(2) 0.25 0.723(3) 0.5  0 d
  Mn2   Mn2+   2 e 0.799(3) 0.25 0.164(3) 0.5  0 d
  Ni2   Ni2+   2 e 0.799(3) 0.25 0.164(3) 0.5  0 d
  Cl1   Cl1-   2 e 0.881(1) 0.25 0.463(1) 1.  0 d
  F1    F1-    4 f 0.634(1) 0.004(1) 0.161(2) 1.  0 d
  F2    F1-    4 f -0.027(1) -0.032(2) 0.823(1) 1.  0 d
  F3    F1-    4 f 0.631(1) 0.009(1) 0.656(2) 1.  0 d
  F4    F1-    2 e 0.747(1) 0.25 0.938(2) 1.  0 d
_refine_ls_R_factor_all            0.061