data_global
_chemical_name_mineral 'Nikischerite'
loop_
_publ_author_name
'Huminicki D M C'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 79
_journal_page_last 82
_publ_section_title
;
 The crystal structure of nikischerite, NaFeAl3(SO4)2(OH)18(H2O)12,
 a mineral of the shigaite group
;
_database_code_amcsd 0005826
_chemical_formula_sum 'Fe6 Al3 Na S2 O38 H42'
_cell_length_a 9.347
_cell_length_b 9.347
_cell_length_c 33.000
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2496.831
_exptl_crystal_density_diffrn      2.301
_symmetry_space_group_name_H-M 'R -3'
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'
  '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
_atom_site_U_iso_or_equiv
Fe  -0.00070   0.33410   0.16683   0.02200
Al1   0.00000   0.00000   0.16510   0.02600
Al2   0.33333   0.66667   0.16667   0.02000
Na   0.00000   0.00000   0.00000   0.05000
S   0.66667   0.33333   0.03830   0.03400
O1   0.33333   0.66667   0.00690   0.03800
O2   0.60300   0.16000   0.05430   0.04900
O-H1   0.56500   0.13200   0.13790   0.02100
O-H2   0.20300   0.10100   0.13510   0.02500
O-H3   0.23100   0.46700   0.13570   0.02300
Wat1   0.12700   0.42500   0.05640   0.05600
Wat2   0.21200   0.17800   0.05050   0.05900
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
Fe 0.02000 0.02000 0.02400 0.01000 0.00100 0.00100
Al1 0.01700 0.01700 0.04200 0.00900 0.00000 0.00000
Al2 0.02300 0.02300 0.01500 0.01200 0.00000 0.00000
Na 0.05200 0.05200 0.04600 0.02600 0.00000 0.00000
S 0.03400 0.03400 0.03500 0.01700 0.00000 0.00000
O1 0.05700 0.05700 0.00100 0.02600 0.00000 0.00000
O2 0.08400 0.02100 0.03100 0.01900 0.00400 0.00100
O-H1 0.02400 0.01800 0.01900 0.00800 -0.01400 -0.00300
O-H2 0.02400 0.03600 0.02300 0.02200 -0.00400 0.00100
O-H3 0.02500 0.01400 0.03500 0.01500 0.00100 -0.00300
Wat1 0.05200 0.05200 0.07100 0.03200 0.00500 0.01300
Wat2 0.04500 0.05100 0.06700 0.01400 0.00700 0.01100