data_global
_chemical_name_mineral 'Ettringite'
loop_
_publ_author_name
'Goetz-Neunhoeffer F'
'Neubauer J'
_journal_name_full 'Powder Diffraction'
_journal_volume 21 
_journal_year 2006
_journal_page_first 4
_journal_page_last 11
_publ_section_title
;
 Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure
 for quantitative X-ray diffraction analysis
;
_database_code_amcsd 0017886
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca6 Al2 S3 O50 H64'
_cell_length_a 11.229
_cell_length_b 11.229
_cell_length_c 21.478
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2345.344
_exptl_crystal_density_diffrn      1.777
_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'
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
Cal   0.00200   0.81300   0.87500   1.00000   0.02153
Ca2   0.99300   0.18400   0.12200   1.00000   0.02280
Al1   0.00000   0.00000   0.00000   1.00000   0.01520
Al2   0.00000   0.00000   0.25000   1.00000   0.01520
S1   0.33333   0.66667   0.49200   1.00000   0.02786
S2   0.33333   0.66667   0.75100   1.00000   0.02026
S3   0.33333   0.66667   0.00900   1.00000   0.01773
O13   0.33333   0.66667   0.42500   1.00000   0.02406
O14   0.33333   0.66667   0.81900   1.00000   0.09879
O15   0.33333   0.66667   0.07600   1.00000   0.05319
O16   0.19500   0.62800   0.51900   1.00000   0.05953
O17   0.19500   0.62000   0.72400   1.00000   0.05446
O18   0.19200   0.58500   0.98200   1.00000   0.02660
O-h1   0.99700   0.12200   0.94500   1.00000   0.02786
H1   0.98500   0.19200   0.96600   1.00000   0.03293
O-h2   0.00200   0.86900   0.05400   1.00000   0.01267
H2   0.01900   0.81000   0.02600   1.00000   0.01520
O-h3   0.99900   0.12800   0.80100   1.00000   0.02026
H3   0.99000   0.20000   0.77800   1.00000   0.02406
O-h4   0.00300   0.87100   0.19600   1.00000   0.01267
H4   0.00600   0.79100   0.21300   1.00000   0.01520
Ow5   0.99400   0.34200   0.04600   1.00000   0.04939
H5a   0.06000   0.40500   0.01700   1.00000   0.05953
H5b   0.92000   0.36200   0.04400   1.00000   0.05953
Ow6   0.01800   0.68400   0.95700   1.00000   0.02280
H6a   0.93600   0.59900   0.96500   1.00000   0.02786
H6b   0.09100   0.66600   0.96500   1.00000   0.02786
Ow7   0.00300   0.34000   0.20600   1.00000   0.04559
H7a   0.07800   0.40100   0.23200   1.00000   0.05446
H7b   0.92300   0.33400   0.22100   1.00000   0.05446
Ow8   0.99000   0.63000   0.79500   1.00000   0.03926
H8a   0.91800   0.53600   0.79300   1.00000   0.04686
H8b   0.07300   0.62700   0.79200   1.00000   0.04686
Ow9   0.26500   0.40600   0.62200   1.00000   0.03673
H9a   0.29300   0.47600   0.65400   1.00000   0.04433
H9b   0.29500   0.45600   0.58400   1.00000   0.04433
Ow10   0.78900   0.62400   0.36200   1.00000   0.06079
H10a   0.75400   0.55600   0.33000   1.00000   0.07346
H10b   0.76400   0.57300   0.40000   1.00000   0.07346
Ow11   0.26600   0.40800   0.12600   1.00000   0.06079
H11a   0.33700   0.38800   0.11600   1.00000   0.07346
H11b   0.29100   0.49200   0.10400   1.00000   0.07346
Ow12   0.75200   0.59800   0.86500   1.00000   0.02153
H12a   0.69900   0.63900   0.87700   1.00000   0.02533
H12b   0.68700   0.50200   0.86000   1.00000   0.02533
Ow19   0.22700   0.68500   0.24300   0.66667   0.06839
H19a   0.32500   0.72800   0.23900   0.66667   0.08232
H19b   0.20000   0.72700   0.21100   0.66667   0.08232