data_global
_chemical_name_mineral 'Voltaite'
loop_
_publ_author_name
'Mereiter K'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 18 
_journal_year 1972
_journal_page_first 185
_journal_page_last 202
_publ_section_title
;
 Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O
;
_database_code_amcsd 0015642
_chemical_formula_sum 'K2 Fe8 Al S12 O66 H36'
_cell_length_a 27.254
_cell_length_b 27.254
_cell_length_c 27.254
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 20243.740
_exptl_crystal_density_diffrn      2.663
_symmetry_space_group_name_H-M 'F d 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '3/4+z,-x,3/4+y'
  '3/4+z,1/2-x,1/4+y'
  '1/4+z,-x,1/4+y'
  '1/4+z,1/2-x,3/4+y'
  '3/4-y,1/2+z,1/4-x'
  '3/4-y,+z,3/4-x'
  '1/4-y,1/2+z,3/4-x'
  '1/4-y,+z,1/4-x'
  '1/4+x,1/2-y,3/4+z'
  '1/4+x,-y,1/4+z'
  '3/4+x,1/2-y,1/4+z'
  '3/4+x,-y,3/4+z'
  '3/4-z,x,3/4-y'
  '3/4-z,1/2+x,1/4-y'
  '1/4-z,x,1/4-y'
  '1/4-z,1/2+x,3/4-y'
  '3/4+y,1/2-z,1/4+x'
  '3/4+y,-z,3/4+x'
  '1/4+y,1/2-z,3/4+x'
  '1/4+y,-z,1/4+x'
  '1/4-x,1/2+y,3/4-z'
  '1/4-x,+y,1/4-z'
  '3/4-x,1/2+y,1/4-z'
  '3/4-x,+y,3/4-z'
  '1/2+x,1/4-z,1/4-y'
  '1/2+x,3/4-z,3/4-y'
  '+x,1/4-z,3/4-y'
  '+x,3/4-z,1/4-y'
  '-z,1/4+y,3/4+x'
  '-z,3/4+y,1/4+x'
  '1/2-z,1/4+y,1/4+x'
  '1/2-z,3/4+y,3/4+x'
  'y,3/4-x,1/4-z'
  'y,1/4-x,3/4-z'
  '1/2+y,3/4-x,3/4-z'
  '1/2+y,1/4-x,1/4-z'
  '1/2-x,1/4+z,1/4+y'
  '1/2-x,3/4+z,3/4+y'
  '-x,1/4+z,3/4+y'
  '-x,3/4+z,1/4+y'
  'z,1/4-y,3/4-x'
  'z,3/4-y,1/4-x'
  '1/2+z,1/4-y,1/4-x'
  '1/2+z,3/4-y,3/4-x'
  '-y,3/4+x,1/4+z'
  '-y,1/4+x,3/4+z'
  '1/2-y,3/4+x,3/4+z'
  '1/2-y,1/4+x,1/4+z'
  'x,1/2+z,y'
  'x,+z,1/2+y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+x,+z,y'
  '1/2-z,1/2-y,1/2-x'
  '1/2-z,-y,-x'
  '-z,1/2-y,-x'
  '-z,-y,1/2-x'
  '1/2+y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '+y,x,1/2+z'
  '+y,1/2+x,z'
  '-x,1/2-z,-y'
  '-x,-z,1/2-y'
  '1/2-x,1/2-z,1/2-y'
  '1/2-x,-z,-y'
  '1/2+z,1/2+y,1/2+x'
  '1/2+z,+y,+x'
  '+z,1/2+y,+x'
  '+z,+y,1/2+x'
  '1/2-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,-x,1/2-z'
  '-y,1/2-x,-z'
  '3/4+z,1/4+x,1/2-y'
  '3/4+z,3/4+x,-y'
  '1/4+z,1/4+x,-y'
  '1/4+z,3/4+x,1/2-y'
  '3/4-y,3/4-z,x'
  '3/4-y,1/4-z,1/2+x'
  '1/4-y,3/4-z,1/2+x'
  '1/4-y,1/4-z,x'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
  '3/4+x,3/4+y,-z'
  '3/4+x,1/4+y,1/2-z'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,+y'
  '1/4-z,1/4-x,+y'
  '1/4-z,3/4-x,1/2+y'
  '3/4+y,3/4+z,-x'
  '3/4+y,1/4+z,1/2-x'
  '1/4+y,3/4+z,1/2-x'
  '1/4+y,1/4+z,-x'
  '1/4-x,3/4-y,1/2+z'
  '1/4-x,1/4-y,+z'
  '3/4-x,3/4-y,+z'
  '3/4-x,1/4-y,1/2+z'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
  '-z,3/4+x,3/4+y'
  '-z,1/4+x,1/4+y'
  '1/2+y,1/4-z,3/4-x'
  '1/2+y,3/4-z,1/4-x'
  '+y,1/4-z,1/4-x'
  '+y,3/4-z,3/4-x'
  '-x,1/4+y,1/4+z'
  '-x,3/4+y,3/4+z'
  '1/2-x,1/4+y,3/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2+z,3/4-x,1/4-y'
  '1/2+z,1/4-x,3/4-y'
  '+z,3/4-x,3/4-y'
  '+z,1/4-x,1/4-y'
  '1/2-y,1/4+z,3/4+x'
  '1/2-y,3/4+z,1/4+x'
  '-y,1/4+z,1/4+x'
  '-y,3/4+z,3/4+x'
  'x,1/4-y,1/4-z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '3/4-x,1/2+z,3/4-y'
  '3/4-x,+z,1/4-y'
  '1/4-x,1/2+z,1/4-y'
  '1/4-x,+z,3/4-y'
  '1/4+z,1/2-y,1/4+x'
  '1/4+z,-y,3/4+x'
  '3/4+z,1/2-y,3/4+x'
  '3/4+z,-y,1/4+x'
  '1/4-y,x,3/4-z'
  '1/4-y,1/2+x,1/4-z'
  '3/4-y,x,1/4-z'
  '3/4-y,1/2+x,3/4-z'
  '3/4+x,1/2-z,3/4+y'
  '3/4+x,-z,1/4+y'
  '1/4+x,1/2-z,1/4+y'
  '1/4+x,-z,3/4+y'
  '1/4-z,1/2+y,1/4-x'
  '1/4-z,+y,3/4-x'
  '3/4-z,1/2+y,3/4-x'
  '3/4-z,+y,1/4-x'
  '1/4+y,-x,3/4+z'
  '1/4+y,1/2-x,1/4+z'
  '3/4+y,-x,1/4+z'
  '3/4+y,1/2-x,3/4+z'
  '1/4-x,1/4-z,1/2+y'
  '1/4-x,3/4-z,+y'
  '3/4-x,1/4-z,+y'
  '3/4-x,3/4-z,1/2+y'
  '3/4+z,1/4+y,-x'
  '3/4+z,3/4+y,1/2-x'
  '1/4+z,1/4+y,1/2-x'
  '1/4+z,3/4+y,-x'
  '3/4-y,3/4-x,1/2+z'
  '3/4-y,1/4-x,+z'
  '1/4-y,3/4-x,+z'
  '1/4-y,1/4-x,1/2+z'
  '1/4+x,1/4+z,1/2-y'
  '1/4+x,3/4+z,-y'
  '3/4+x,1/4+z,-y'
  '3/4+x,3/4+z,1/2-y'
  '3/4-z,1/4-y,x'
  '3/4-z,3/4-y,1/2+x'
  '1/4-z,1/4-y,1/2+x'
  '1/4-z,3/4-y,x'
  '3/4+y,3/4+x,1/2-z'
  '3/4+y,1/4+x,-z'
  '1/4+y,3/4+x,-z'
  '1/4+y,1/4+x,1/2-z'
  '1/2-z,1/2-x,-y'
  '1/2-z,-x,1/2-y'
  '-z,1/2-x,1/2-y'
  '-z,-x,-y'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,+x'
  '+y,z,+x'
  '+y,1/2+z,1/2+x'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+z,1/2+x,y'
  '1/2+z,+x,1/2+y'
  '+z,1/2+x,1/2+y'
  '+z,+x,y'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '-y,-z,-x'
  '-y,1/2-z,1/2-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K   0.25000   0.25000   0.25000   1.00000   0.03065
Fe1   0.00000   0.00000   0.00000   1.00000   0.00975
Fe2+2   0.25000   0.10260  -0.10260   0.83300   0.01267
Fe3+2   0.25000   0.10260  -0.10260   0.16700   0.01267
Al   0.12500   0.12500   0.12500   1.00000   0.00950
S   0.23718   0.27548   0.11810   1.00000   0.01077
O1   0.24978   0.24675   0.07345   1.00000   0.01634
O2   0.22387   0.32574   0.10382   1.00000   0.02356
O3   0.19490   0.25353   0.14252   1.00000   0.03078
O4   0.27934   0.27529   0.15144   1.00000   0.02406
Ow5   0.18041   0.42171   0.12172   1.00000   0.02330
Wat6   0.08957   0.14629   0.07076   0.25000   0.02014
Wat7   0.06896   0.08872   0.10406   0.25000   0.02330
H52   0.14900   0.31900   0.07100   1.00000   0.03610
H53   0.10400   0.30500   0.07900   1.00000   0.03610
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 0.03067 0.03067 0.03067 0.01103 0.01103 0.01103
Fe1 0.00975 0.00975 0.00975 0.00252 0.00252 0.00252
Fe2+2 0.01291 0.01268 0.01268 -0.00064 -0.00064 -0.00075
Fe3+2 0.01291 0.01268 0.01268 -0.00064 -0.00064 -0.00075
Al 0.00948 0.00948 0.00948 0.00000 0.00000 0.00000
S 0.01167 0.01039 0.01027 -0.00064 0.00026 -0.00075
O1 0.01848 0.01949 0.01114 0.00354 -0.00305 -0.00252
O2 0.03522 0.01392 0.02141 0.00278 -0.00230 -0.00011
O3 0.03052 0.02393 0.03763 -0.01103 0.01204 0.00011
O4 0.02254 0.03507 0.01445 0.00647 -0.00444 -0.00647
Ow5 0.01735 0.02939 0.02318 0.00391 0.00188 0.00064
Wat6 0.02243 0.02216 0.01569 0.00470 -0.00113 -0.00546
Wat7 0.01268 0.02521 0.03191 -0.00166 -0.00429 0.00369