#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008866.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_1008866
_chemical_name_systematic          'Disodium cobalt aluminium fluoride'
_chemical_formula_structural       'Na2 Co Al F7'
_chemical_formula_sum              'Al Co F7 Na2'
_publ_section_title
;
Structural and magnetic properties of several cobalt(II) weberites
;
loop_
_publ_author_name
  'Boireau, A'
  'Gravereau, P'
  'Dance, J M'
  'Tressaud, A'
  'Hagenmuller, P'
  'Soubeyroux, J L'
  'Welsch, M'
  'Babel, D'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    28
_journal_year                      1993
_journal_page_first                27
_journal_page_last                 38
_cell_length_a                     12.378(4)
_cell_length_b                     7.210(3)
_cell_length_c                     24.019(9)
_cell_angle_alpha                  90
_cell_angle_beta                   99.67(2)
_cell_angle_gamma                  90
_cell_volume                       2113.1
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Co2+   2.000
  Al3+   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
  Na1   Na1+   4 a 0. 0. 0. 1.  0 d
  Na2   Na1+   4 b 0. 0.5 0. 1.  0 d
  Na3   Na1+   4 d 0.25 0.25 0.5 1.  0 d
  Na4   Na1+   4 e 0. 0.7853(2) 0.25 1.  0 d
  Na5   Na1+   8 f 0.2531(1) 0.0456(2) 0.25339(4) 1.  0 d
  Na6   Na1+   8 f 0.3732(1) 0.5089(2) 0.12145(5) 1.  0 d
  Co1   Co2+   8 f 0.37760(3) 0.01138(4) 0.12761(1) 1.  0 d
  Co2   Co2+   8 f 0.12666(3) 0.26382(4) 0.12600(2) 1.  0 d
  Al1   Al3+   4 c 0.25 0.25 0. 1.  0 d
  Al2   Al3+   4 e 0. 0.2522(1) 0.25 1.  0 d
  Al3   Al3+   8 f 0.1264(1) 0.7651(1) 0.12584(4) 1.  0 d
  F1    F1-    8 f 0.3320(1) 0.0930(2) 0.0470(1) 1.  0 d
  F2    F1-    8 f 0.1497(1) 0.2767(2) 0.0454(1) 1.  0 d
  F3    F1-    8 f 0.3277(1) 0.4493(2) 0.0313(1) 1.  0 d
  F4    F1-    8 f 0.0775(1) 0.0751(2) 0.2907(1) 1.  0 d
  F5    F1-    8 f 0.1051(1) 0.2580(2) 0.2067(1) 1.  0 d
  F6    F1-    8 f 0.4242(1) -0.0628(2) 0.2092(1) 1.  0 d
  F7    F1-    8 f 0.2618(1) -0.1845(2) 0.1126(1) 1.  0 d
  F8    F1-    8 f 0.4917(1) 0.2118(2) 0.1401(1) 1.  0 d
  F9    F1-    8 f 0.1738(1) 0.5305(2) 0.1401(1) 1.  0 d
  F10   F1-    8 f 0.0877(1) 0.7210(2) 0.0511(1) 1.  0 d
  F11   F1-    8 f 0.0783(1) -0.0015(2) 0.1115(1) 1.  0 d
  F12   F1-    8 f 0.1652(1) 0.8109(2) 0.2008(1) 1.  0 d
  F13   F1-    8 f -0.0296(1) 0.3255(2) 0.0948(1) 1.  0 d
  F14   F1-    8 f 0.2827(1) 0.1996(2) 0.1582(1) 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
  Na1   0.0345(9) -0.0030(7) -0.0079(7) 0.0214(8) -0.0124(7) 0.0350(9)
  Na2   0.0277(9) 0.0063(8) 0.0159(8) 0.0442(10) 0.0183(8) 0.0453(11)
  Na3   0.0549(15) 0.0188(9) 0.0299(13) 0.0432(11) 0.0227(9) 0.0656(16)
  Na4   0.0387(12) 0. 0.0201(10) 0.0268(8) 0. 0.0478(13)
  Na5   0.0238(6) 0.0044(4) 0.0011(5) 0.0218(5) 0.0085(4) 0.0276(6)
  Na6   0.0317(6) 0.0017(5) -0.0002(4) 0.0474(7) -0.0104(5) 0.0142(5)
  Co1   0.0077(1) -0.0001(1) 0.0016(1) 0.0088(1) -0.0005(1) 0.0091(1)
  Co2   0.0083(1) -0.0004(1) 0.0022(1) 0.0079(1) .0000(1) 0.0086(1)
  Al1   0.0091(6) -0.0003(3) 0.0020(4) 0.0111(4) -0.0009(3) 0.0051(5)
  Al2   0.0086(6) 0. 0.0015(4) 0.0098(4) 0. 0.0062(5)
  Al3   0.0075(3) -0.0010(2) 0.0012(2) 0.0063(3) 0.0003(2) 0.0097(3)
  F1    0.0190(7) -0.0058(6) 0.0004(5) 0.0252(7) -0.0087(6) 0.0133(7)
  F2    0.0178(8) -0.0041(6) 0.0094(6) 0.0254(7) -0.0032(6) 0.0145(8)
  F3    0.0202(7) 0.0058(6) 0.0016(6) 0.0207(7) 0.0026(6) 0.0142(7)
  F4    0.0185(7) -0.0040(5) 0.0002(5) 0.0175(6) -0.0050(5) 0.0133(7)
  F5    0.0163(8) -0.0013(5) 0.0080(6) 0.0249(7) -0.0015(5) 0.0125(8)
  F6    0.0194(7) 0.0052(6) 0.0009(6) 0.0192(7) 0.0057(6) 0.0148(7)
  F7    0.0108(7) -0.0046(5) 0.0056(6) 0.0177(6) -0.0002(6) 0.0263(8)
  F8    0.0118(7) 0.0046(5) 0.0055(6) 0.0170(6) 0.0005(6) 0.0262(8)
  F9    0.0178(7) 0.0005(5) 0.0012(5) 0.0078(6) 0.0008(5) 0.0228(7)
  F10   0.0216(8) -0.0039(6) -0.0014(6) 0.0182(7) -0.0037(5) 0.0136(7)
  F11   0.0182(6) 0.0016(5) 0.0010(5) 0.0083(6) 0.0019(5) 0.0220(7)
  F12   0.0191(8) 0.0004(6) -0.0010(6) 0.0153(6) -0.0021(5) 0.0130(7)
  F13   0.0110(7) 0.0046(5) 0.0028(5) 0.0179(6) -0.0019(6) 0.0193(7)
  F14   0.0120(7) -0.0034(5) 0.0027(5) 0.0164(6) 0.0029(6) 0.0193(8)
_refine_ls_R_factor_all            0.021