data_global
_chemical_name_mineral 'Despujolsite'
loop_
_publ_author_name
'Barkley M C'
'Yang H'
'Evans S H'
'Downs R T'
'Origlieri M J'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 67 
_journal_year 2011
_journal_page_first i47
_journal_page_last i48
_publ_section_title
;
 Redetermination of despujolsite, Ca3Mn4+(SO4)2(OH)6*3H2O
;
_database_code_amcsd 0018458
_chemical_compound_source 'N'Chwaning III mine, Kalahari Manganese Field, South Africa'
_chemical_formula_sum 'Ca3 Mn S2 O17 H12'
_cell_length_a 8.5405
_cell_length_b 8.5405
_cell_length_c 10.8094
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 682.808
_exptl_crystal_density_diffrn      2.546
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  '-x+y,-x,1/2-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,x-y,1/2-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.15210   0.30348   0.25000   0.01085
Mn   0.00000   0.00000   0.00000   0.00846
S   0.33333   0.66667   0.02544   0.00936
O1   0.33333   0.66667  -0.11153   0.01670
O2   0.24190   0.47842   0.06891   0.01880
O-h3   0.89450   0.09660   0.11070   0.01090
OW4   0.50060   0.48530   0.25000   0.01710
H1   0.83600   0.12500   0.07600   0.02600
H2   0.52100   0.44500   0.19300   0.04600
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
Ca 0.01370 0.00918 0.00980 0.00580 0.00000 0.00000
Mn 0.00919 0.00919 0.00700 0.00460 0.00000 0.00000
S 0.01001 0.01001 0.00810 0.00501 0.00000 0.00000
O1 0.02130 0.02130 0.00750 0.01070 0.00000 0.00000
O2 0.02700 0.01060 0.01700 0.00800 0.00400 0.00330
O-h3 0.00840 0.01480 0.01070 0.00670 -0.00060 -0.00040
OW4 0.01900 0.02300 0.01360 0.01380 0.00000 0.00000