data_global
_amcsd_formula_title 'CaAl2(OH)8(H2O)2*1.84H2O'
loop_
_publ_author_name
'Guirado F'
'Gali S'
'Chinchon S'
'Rius J'
_journal_name_full 'Angewandte Chemie'
_journal_volume 37 
_journal_year 1998
_journal_page_first 72
_journal_page_last 75
_publ_section_title
;
 Crystal structure solution of hydrated high-alumina cement
 from X-ray powder diffraction data
;
_database_code_amcsd 0017822
_chemical_formula_sum 'Ca Al2 O11.84 H15.68'
_cell_length_a 16.387
_cell_length_b 16.387
_cell_length_c 8.279
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1925.340
_exptl_crystal_density_diffrn      1.549
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+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   0.51850   0.27910   0.25000   1.00000   0.03673
Al   0.57950   0.49690   0.06800   1.00000   0.01900
O-H1   0.62300   0.41000   0.07200   1.00000   0.04179
Wat2   0.40300   0.23500   0.03900   1.00000   0.05066
O-H3   0.52100   0.57400   0.07200   1.00000   0.04179
O-H4   0.33000   0.43600   0.09000   1.00000   0.04179
O-H5   0.66300   0.56500   0.25000   1.00000   0.04179
O-H6   0.50500   0.42800   0.25000   1.00000   0.04179
Wat7   0.00000   0.24900   0.92100   0.71000   0.31663
Wat8   0.31600   0.56700   0.25000   0.42000   0.31663