data_1000220
_chemical_name_systematic          'Barium copper(II) iron fluoride (7/1/6/34)'
_chemical_formula_structural       'Ba7 Cu Fe6 F34'
_chemical_formula_sum              'Ba7 Cu F34 Fe6'
_publ_section_title
;
Fluorures complexes de cuivre(II). VI. Structure cristalline de Ba~7~
Cu Fe~6~ F~34~
;
loop_
_publ_author_name
  'Renaudin, J'
  'Ferey, G'
  'Kozak, A de'
  'Samouel, M'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    24
_journal_year                      1987
_journal_page_first                295
_journal_page_last                 304
_cell_length_a                     16.982(3)
_cell_length_b                     11.372(2)
_cell_length_c                     7.663(1)
_cell_angle_alpha                  90
_cell_angle_beta                   101.47(1)
_cell_angle_gamma                  90
_cell_volume                       1450.3
_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 0.2639(1) 0. 0.1287(1) 1.  0 d
  Ba3   Ba2+   8 j 0.1411(1) 0.2999(1) 0.3003(1) 1.  0 d
  Cu1   Cu2+   2 d 0. 0.5 0.5 1.  0 d
  Fe1   Fe3+   4 i 0.1726(1) 0. 0.5416(2) 1.  0 d
  Fe2   Fe3+   8 j 0.1093(1) 0.2433(1) 0.8003(1) 1.  0 d
  F1    F1-    8 j 0.3806(3) 0.1331(5) 0.0302(7) 1.  0 d
  F2    F1-    8 j 0.1340(3) 0.1315(5) 0.9940(7) 1.  0 d
  F3    F1-    8 j 0.2793(3) 0.2394(5) 0.1964(8) 1.  0 d
  F4    F1-    8 j 0.0003(3) 0.2076(5) 0.7993(8) 1.  0 d
  F5    F1-    8 j 0.4159(4) 0.1393(5) 0.3854(8) 1.  0 d
  F6    F1-    8 j 0.1079(4) 0.1205(6) 0.6175(9) 1.  0 d
  F7    F1-    8 j 0.2362(4) 0.1180(5) 0.4549(7) 1.  0 d
  F8    F1-    4 i 0.2531(5) 0. 0.7614(10) 1.  0 d
  F9    F1-    4 i 0.1104(5) 0. 0.3031(10) 1.  0 d
  F10   F1-    4 i 0.4396(5) 0. 0.6752(10) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0125(4) 0. 0.0021(3) 0.0098(3) 0. 0.0121(4)
  Ba2   0.0168(3) 0. 0.0038(2) 0.0114(3) 0. 0.0139(3)
  Ba3   0.0148(2) -0.0001(1) 0.0032(1) 0.0165(2) -0.0020(2) 0.0120(2)
  Cu1   0.0175(8) 0. 0.0071(6) 0.0112(8) 0. 0.0108(7)
  Fe1   0.0153(6) 0. 0.0028(5) 0.0100(7) 0. 0.0069(6)
  Fe2   0.0139(4) -0.0006(3) 0.0031(3) 0.0105(5) 0.0002(3) 0.0091(4)
  F1    0.0255(24) -0.0020(18) 0.0042(17) 0.0137(21) -0.0055(17) 0.0145(21)
  F2    0.0180(22) 0.0001(18) 0.0024(16) 0.0194(25) 0.0127(20) 0.0218(24)
  F3    0.0124(21) -0.0020(19) 0.011(2) 0.0236(26) -0.0014(23) 0.0323(29)
  F4    0.013(2) 0.0001(18) 0.0061(19) 0.0260(27) 0.0036(20) 0.0221(25)
  F5    0.0490(37) 0.0128(24) 0.0156(25) 0.0175(25) 0.010(2) 0.0183(24)
  F6    0.0246(26) 0.0045(24) 0.0005(22) 0.0296(31) -0.0217(26) 0.0303(29)
  F7    0.0301(27) -0.0114(22) -0.0009(20) 0.0197(25) 0.0022(20) 0.0181(23)
  F8    0.0220(33) 0. -0.0034(26) 0.0236(37) 0. 0.0135(31)
  F9    0.0246(38) 0. -0.0041(26) 0.0433(54) 0. 0.0086(29)
  F10   0.0222(32) 0. 0.0103(25) 0.0159(31) 0. 0.0143(29)
_refine_ls_R_factor_all            0.059