data_global
_chemical_name_mineral 'Schaurteite'
loop_
_publ_author_name
'Origlieri M J'
'Downs R T'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 69 
_journal_year 2013
_journal_page_first i6
_journal_page_last i6
_publ_section_title
;
 Schaurteite, Ca3Ge(SO4)2(OH)6*3H2O
;
_database_code_amcsd 0019753
_chemical_compound_source 'Tsumeb, Namibia'
_chemical_formula_sum 'Ca3 Ge S2 O17 H12'
_cell_length_a 8.5253
_cell_length_b 8.5253
_cell_length_c 10.8039
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 680.034
_exptl_crystal_density_diffrn      2.642
_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
Ca   0.30387   0.15193   0.25000   0.01107
Ge   0.00000   0.00000   0.00000   0.00762
S   0.33333   0.66667   0.52599   0.00963
O1   0.33333   0.66667   0.11060   0.01670
O2   0.47860   0.23930   0.06925   0.01900
O3   0.10006   0.20010   0.10982   0.01060
O4   0.50772   0.49228   0.75000   0.01900
H1   0.14200   0.28400   0.07500   0.02800
H2   0.54300   0.45700   0.69500   0.05100
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 0.00980 0.01310 0.00910 0.00491 0.00000 0.00000
Ge 0.00878 0.00878 0.00530 0.00439 0.00000 0.00000
S 0.01080 0.01080 0.00730 0.00538 0.00000 0.00000
O1 0.02170 0.02170 0.00670 0.01090 0.00000 0.00000
O2 0.01140 0.02430 0.01690 0.00570 0.00390 0.00200
O3 0.01310 0.00860 0.00870 0.00430 -0.00040 -0.00080
O4 0.02390 0.02390 0.01430 0.01580 0.00000 0.00000