data_global
_chemical_name_mineral 'Rinneite'
loop_
_publ_author_name
'Figgis B N'
'Sobolev A N'
'Kucharski E S'
'Broughton V'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 56 
_journal_year 2000
_journal_page_first e228
_journal_page_last e229
_publ_section_title
;
 Rinneite, K3Na[FeCl6], at 293, 84 and 9.5 K
 Sample: T = 84
;
_database_code_amcsd 0010320
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K3 Na Fe Cl6'
_cell_length_a 11.9220
_cell_length_b 11.9220
_cell_length_c 13.761
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1693.865
_exptl_crystal_density_diffrn      2.405
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  'y,x,1/2-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3+y,2/3+x,1/6-z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-x,-x+y,1/2-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  'x-y,-y,1/2-z'
  '2/3+x-y,1/3-y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.28970   0.33333   0.08333
Na   0.00000   0.00000   0.25000
Fe   0.00000   0.00000   0.00000
Cl   0.18078   0.02736   0.10793
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
K 0.00862 0.00826 0.00890 0.00413 -0.00083 -0.00165
Na 0.01173 0.01173 0.00614 0.00587 0.00000 0.00000
Fe 0.00549 0.00549 0.00464 0.00275 0.00000 0.00000
Cl 0.00706 0.00934 0.00697 0.00453 -0.00078 -0.00015