data_global
_chemical_name_mineral 'Coquimbite'
loop_
_publ_author_name
'Demartin F'
'Castellano C'
'Gramaccioli C M'
'Campostrini I'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 48 
_journal_year 2010
_journal_page_first 323
_journal_page_last 333
_publ_section_title
;
 Aluminum-for-iron substitution, hydrogen bonding,
 and a novel structure-type in coquimbite-like minerals
;
_database_code_amcsd 0006334
_chemical_compound_source 'La Alcaparrosa, Chile'
_chemical_formula_sum 'Al.761 Fe3.239 S6 O42 H36'
_cell_length_a 10.9370
_cell_length_b 10.9370
_cell_length_c 17.0813
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1769.490
_exptl_crystal_density_diffrn      2.068
_symmetry_space_group_name_H-M 'P -3 1 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,1/2+z'
  'y,-x+y,-z'
  '-y,-x,1/2-z'
  '-x+y,-x,z'
  '-x,-x+y,1/2+z'
  '-x,-y,-z'
  '-x+y,y,1/2-z'
  '-y,x-y,z'
  'y,x,1/2+z'
  'x-y,x,-z'
  'x,x-y,1/2-z'
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
Al1   0.00000   0.00000   0.00000   0.76100   0.01350
Fe1   0.00000   0.00000   0.00000   0.23900   0.01350
Fe2   0.33333   0.66667   0.25000   1.00000   0.01147
Fe3   0.66667   0.33333   0.00250   1.00000   0.01703
S   0.24481   0.41517   0.12307   1.00000   0.01412
O1   0.31847   0.34563   0.09110   1.00000   0.02376
O2   0.10858   0.31136   0.15507   1.00000   0.02223
O3   0.21976   0.49418   0.06020   1.00000   0.02146
O4   0.33579   0.51624   0.18451   1.00000   0.01732
OW1   0.16668   0.07066   0.06225   1.00000   0.02367
OW2   0.44922   0.11635   0.20994   1.00000   0.03175
OW3   0.57200   0.16221   0.07123   1.00000   0.02949
H11   0.18510   0.02050   0.09240   1.00000   0.08500
H12   0.22640   0.15450   0.07600   1.00000   0.07300
H21   0.37220   0.03840   0.20910   1.00000   0.04000
H22a   0.50680   0.10200   0.23630   0.50000   0.04400
H22b   0.43420   0.17290   0.23620   0.50000   0.03400
H31   0.59300   0.09870   0.07510   1.00000   0.06000
H32   0.53170   0.15280   0.11420   1.00000   0.04100
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
Al1 0.01171 0.01171 0.01707 0.00586 0.00000 0.00000
Fe1 0.01171 0.01171 0.01707 0.00586 0.00000 0.00000
Fe2 0.01087 0.01087 0.01265 0.00544 0.00000 0.00000
Fe3 0.01800 0.01800 0.01508 0.00900 0.00000 0.00000
S 0.01402 0.01139 0.01586 0.00554 -0.00059 -0.00226
O1 0.02056 0.01930 0.03250 0.01076 -0.00008 -0.00920
O2 0.01748 0.01813 0.02390 0.00352 0.00309 0.00037
O3 0.02232 0.01950 0.01972 0.00832 -0.00414 0.00171
O4 0.01841 0.01524 0.01858 0.00861 -0.00413 -0.00573
OW1 0.02285 0.01619 0.03060 0.00870 -0.00893 -0.00207
OW2 0.03130 0.02680 0.03140 0.01032 0.00318 -0.00226
OW3 0.03932 0.02753 0.02730 0.02098 0.01408 0.01067