data_global
_chemical_name_mineral 'Despujolsite'
loop_
_publ_author_name
'Mereiter K'
'Walter F'
'Bojar H P'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 117 
_journal_year 2023
_journal_page_first s00710
_journal_page_last 023-00837-y
_publ_section_title
;
 Mallestigite, Pb3Sb(SO4)(AsO4)(OH)6·3H2O, from the type locality - new data,
 crystal structure, and structural relationships
 Note: refined with the structure factors from Barkley et al (2011)
;
_database_code_amcsd 0021226
_chemical_compound_source 'N'Chwaning III mine, Kalahari Manganese Field, South Africa'
_chemical_formula_sum 'Mn Ca3 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 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn   0.00000   0.00000   0.00000   0.00849
Ca   0.15175   0.30350   0.25000   0.01089
S   0.33333   0.66667   0.02545   0.00937
O1   0.33333   0.66667  -0.11154   0.01666
O2   0.23918   0.47837   0.06887   0.01887
O3H   0.89895   0.10105   0.11072   0.01153
O4W   0.50750   0.49250   0.25000   0.01845
H1   0.85462   0.14538   0.07534   0.02980
H2   0.53919   0.46081   0.19384   0.05604
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
Mn 0.00923 0.00923 0.00702 0.00461 0.00000 0.00000
Ca 0.01254 0.00900 0.00996 0.00450 0.00000 0.00000
S 0.00997 0.00997 0.00815 0.00499 0.00000 0.00000
O1 0.02114 0.02114 0.00770 0.01057 0.00000 0.00000
O2 0.02401 0.01059 0.01752 0.00530 0.00160 0.00320
O3H 0.01274 0.01274 0.01095 0.00776 -0.00013 0.00013
O4W 0.02386 0.02386 0.01377 0.01653 0.00000 0.00000