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 0006335
_chemical_compound_source 'the Dexter No. 7 mine, Calf Mesa, San Rafael Swell, Utah, USA'
_chemical_formula_sum 'Al Fe3 S6 O42 H36'
_cell_length_a 10.9170
_cell_length_b 10.9170
_cell_length_c 17.0829
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1763.189
_exptl_crystal_density_diffrn      2.063
_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   1.00000   0.01316
Fe2   0.33333   0.66667   0.25000   1.00000   0.01144
Fe3   0.66667   0.33333   0.00252   1.00000   0.01706
S   0.24452   0.41476   0.12298   1.00000   0.01394
O1   0.31821   0.34525   0.09071   1.00000   0.02331
O2   0.10820   0.31058   0.15487   1.00000   0.02144
O3   0.21931   0.49404   0.06011   1.00000   0.02054
O4   0.33546   0.51568   0.18451   1.00000   0.01702
OW1   0.16438   0.06998   0.06151   1.00000   0.02145
OW2   0.44923   0.11635   0.20975   1.00000   0.03080
OW3   0.57172   0.16237   0.07102   1.00000   0.02932
H11   0.18310   0.01500   0.08690   1.00000   0.06300
H12   0.21940   0.15510   0.07450   1.00000   0.05000
H21   0.37350   0.03790   0.20630   1.00000   0.04000
H22a   0.51620   0.11040   0.23140   0.50000   0.05600
H22b   0.42020   0.16230   0.23560   0.50000   0.07500
H31   0.59680   0.10110   0.07280   1.00000   0.05500
H32   0.53180   0.14710   0.11520   1.00000   0.06300
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 0.01100 0.01100 0.01750 0.00550 0.00000 0.00000
Fe2 0.01042 0.01042 0.01348 0.00521 0.00000 0.00000
Fe3 0.01755 0.01755 0.01608 0.00877 0.00000 0.00000
S 0.01348 0.01082 0.01620 0.00508 -0.00077 -0.00228
O1 0.01950 0.01870 0.03280 0.01033 -0.00030 -0.00940
O2 0.01700 0.01700 0.02350 0.00338 0.00300 -0.00020
O3 0.02190 0.01820 0.01890 0.00809 -0.00360 0.00130
O4 0.01820 0.01500 0.01810 0.00852 -0.00420 -0.00564
OW1 0.02010 0.01500 0.02780 0.00764 -0.00870 -0.00170
OW2 0.02900 0.02590 0.03170 0.00940 0.00290 -0.00300
OW3 0.03880 0.02750 0.02750 0.02090 0.01370 0.00980