data_global
_chemical_name_mineral 'Freudenbergite'
loop_
_publ_author_name
'Ishiguro T'
'Tanaka K'
'Marumo F'
'Ismail M G M U'
'Hirano S'
'Somiya S'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 34 
_journal_year 1978
_journal_page_first 255
_journal_page_last 256
_publ_section_title
;
 Freudenbergite
 Note: anisoU's from ICSD
;
_database_code_amcsd 0009624
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na (Ti3 Fe) O8'
_cell_length_a 12.267
_cell_length_b 3.823
_cell_length_c 6.483
_cell_angle_alpha 90
_cell_angle_beta 107.16
_cell_angle_gamma 90
_cell_volume 290.497
_exptl_crystal_density_diffrn      4.007
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na   0.00000   0.00000   0.00000   1.00000
TiM1   0.29759   0.00000   0.71060   0.73000
FeM1   0.29759   0.00000   0.71060   0.27000
TiM2   0.39774   0.00000   0.30230   0.77000
FeM2   0.39774   0.00000   0.30230   0.23000
O1   0.37250   0.00000   0.99580   1.00000
O2   0.23660   0.00000   0.34650   1.00000
O3   0.13490   0.00000   0.70940   1.00000
O4   0.44120   0.00000   0.63330   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.02040 0.00990 0.06040 0.00000 0.01520 0.00000
TiM1 0.00810 0.00400 0.00680 0.00000 0.00070 0.00000
FeM1 0.00810 0.00400 0.00680 0.00000 0.00070 0.00000
TiM2 0.00740 0.00530 0.01000 0.00000 0.00150 0.00000
FeM2 0.00740 0.00530 0.01000 0.00000 0.00150 0.00000
O1 0.01260 0.00860 0.00890 0.00000 0.00080 0.00000
O2 0.00960 0.00450 0.01170 0.00000 0.00300 0.00000
O3 0.01140 0.00470 0.01180 0.00000 0.00170 0.00000
O4 0.01040 0.01020 0.00820 0.00000 0.00180 0.00000