data_global
_chemical_name_mineral 'Ettringite'
loop_
_publ_author_name
'Moore A E'
'Taylor H F W'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 26 
_journal_year 1970
_journal_page_first 386
_journal_page_last 393
_publ_section_title
;
 Crystal structure of ettringite
;
_database_code_amcsd 0009368
_chemical_compound_source 'Scawt Hill, Northern Ireland'
_chemical_formula_sum 'Al2 Ca6 O49.68 S3 H63.36'
_cell_length_a 11.26
_cell_length_b 11.26
_cell_length_c 21.48
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2358.531
_exptl_crystal_density_diffrn      1.759
_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
Al1   0.00000   0.00000   0.00000   1.00000   0.01520
Al2   0.00000   0.00000   0.25000   1.00000   0.01520
Ca1   0.00900   0.81600   0.87500   1.00000   0.02153
Ca2   0.99400   0.18900   0.12500   1.00000   0.02280
O-H1   0.99400   0.13400   0.94800   1.00000   0.02786
O-H2   0.99600   0.86500   0.05700   1.00000   0.01267
O-H3   0.00400   0.14600   0.80500   1.00000   0.02026
O-H4   0.00400   0.87600   0.19800   1.00000   0.01267
Wat5   0.00000   0.34800   0.04700   1.00000   0.04939
Wat6   0.01000   0.66300   0.95800   1.00000   0.02280
Wat7   0.99700   0.34500   0.19900   1.00000   0.04559
Wat8   0.99600   0.65500   0.78800   1.00000   0.03926
Wat9   0.26300   0.40500   0.61800   1.00000   0.03673
Wat10   0.74400   0.59300   0.37400   1.00000   0.06079
Wat11   0.25900   0.40600   0.12600   1.00000   0.06079
Wat12   0.76800   0.59800   0.87000   1.00000   0.02153
O13   0.33333   0.66667   0.42000   1.00000   0.02406
O14   0.33333   0.66667   0.81400   1.00000   0.09879
O15   0.33333   0.66667   0.07000   1.00000   0.05319
O16   0.19500   0.64200   0.51800   1.00000   0.05953
O17   0.19500   0.62000   0.72300   1.00000   0.05446
O18   0.19200   0.58500   0.98200   1.00000   0.02660
Wat19   0.19700   0.63700   0.24300   0.56000   0.06839
S1   0.33333   0.66667   0.49100   1.00000   0.02786
S2   0.33333   0.66667   0.75000   1.00000   0.02026
S3   0.33333   0.66667   0.00900   1.00000   0.01773