data_global
_chemical_name_mineral 'Hielscherite'
loop_
_publ_author_name
'Pekov I V'
'Chukanov N V'
'Britvin S N'
'Kabalov Y K'
'Gottlicher J'
'Yapaskurt V O'
'Zadov A E'
'Krivovichev S V'
'Schuller W'
'Ternes B'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 76 
_journal_year 2012
_journal_page_first 1133
_journal_page_last 1152
_publ_section_title
;
 The sulfite anion in ettringite-group minerals: a new mineral species
 hielscherite, Ca3Si(OH)6(SO4)(SO3)*11H2O, and the thaumasite-hielscherite
 solid-solution series
 Note: sample G-3231, single crystal
;
_database_code_amcsd 0019544
_chemical_compound_source 'Graulay basalt quarry, Hillesheim,  Eifel Mountains, Germany'
_chemical_formula_sum 'Ca3 Si O25 S2'
_cell_length_a 11.106
_cell_length_b 11.106
_cell_length_c 10.492
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1120.738
_exptl_crystal_density_diffrn      1.815
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-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
Ca   0.80580   0.79500   0.13780   1.00000   0.02622
Si   0.00000   0.00000   0.39000   1.00000   0.01773
O1   0.87700   0.99800   0.99430   1.00000   0.02533
O2   0.01160   0.87350   0.28670   1.00000   0.03546
O3   0.67100   0.66380   0.95810   1.00000   0.03546
O4   0.77100   0.60930   0.64000   1.00000   0.05066
O5   0.85740   0.59830   0.14170   1.00000   0.04179
O6   0.66950   0.64970   0.31700   1.00000   0.05066
S6+1   0.33333   0.66667   0.37420   1.00000   0.02913
OS1A   0.33333   0.66667   0.23700   1.00000   0.05066
OS1B   0.43070   0.62280   0.42100   1.00000   0.05699
S4+2   0.33333   0.66667   0.89560   1.00000   0.05699
O(C,S2)   0.37200   0.80420   0.85030   1.00000   0.04939