data_global
_chemical_name_mineral 'Ettringite'
loop_
_publ_author_name
'Moore A'
'Taylor H F W'
_journal_name_full 'Nature'
_journal_volume 218 
_journal_year 1968
_journal_page_first 1048
_journal_page_last 1049
_publ_section_title
;
 Crystal structure of ettringite
;
_database_code_amcsd 0014674
_chemical_compound_source 'Scawt Hill, Northern Ireland'
_chemical_formula_sum 'Ca3 Al S1.5 O24.5 H31'
_cell_length_a 11.23
_cell_length_b 11.23
_cell_length_c 10.72
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1170.806
_exptl_crystal_density_diffrn      1.755
_symmetry_space_group_name_H-M 'P 63/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x,x-y,-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x+y,y,-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,1/2+z'
  'x-y,-y,1/2-z'
  '-x,-y,-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   0.19130   0.00000   0.25000   1.00000   0.02140
Al   0.00000   0.00000   0.00000   1.00000   0.01220
S   0.33333   0.66667   0.00000   0.75000   0.02150
O1   0.33333   0.66667   0.14360   0.37500   0.04200
O2   0.40350   0.80700   0.05270   0.37500   0.06850
O-H   0.13530   0.00000   0.60880   1.00000   0.02680
Wat1   0.33333   0.66667   0.00000   0.25000   0.02150
Wat2   0.34200   0.00000   0.08770   1.00000   0.03170
Wat3   0.25570   0.40950   0.25000   1.00000   0.05280