data_global
_chemical_name_mineral 'Coquimbite'
loop_
_publ_author_name
'Fang J H'
'Robinson P D'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 1534
_journal_page_last 1540
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulfates. I. The
 crystal structure of coquimbite
;
_database_code_amcsd 211
_chemical_formula_sum 'Al.9 Fe3.1 S6 O42 H36'
_cell_length_a 10.922
_cell_length_b 10.922
_cell_length_c 17.084
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 1764.918
_exptl_crystal_density_diffrn  2.066
_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
Al   0.0  0.0  0.0  0.9  0.01355
Fe   0.0  0.0  0.0  0.1  0.01355
Fe1   0.333333  0.666667  0.25  1.0  0.02166
Fe2   0.666667  0.333333  0.0025  1.0  0.02774
S   0.2444  0.4146  0.1232  1.0  0.00621
O1   0.3187  0.3451  0.0909  1.0  0.01798
O2   0.1081  0.3106  0.1548  1.0  0.01305
O3   0.2197  0.4946  0.0597  1.0  0.01532
O4   0.3349  0.5158  0.1838  1.0  0.00937
Wat1   0.1645  0.0698  0.0622  1.0  0.01494
Wat2   0.4485  0.1153  0.2101  1.0  0.02166
Wat3   0.572  0.1616  0.072  1.0  0.02153