data_global
_chemical_name_mineral 'Wairakite'
loop_
_publ_author_name
'Henderson C M B'
'Bell A M T'
'Kohn S C'
'Page C S'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 62 
_journal_year 1998
_journal_page_first 165
_journal_page_last 178
_publ_section_title
;
 Leucite-pollucite structure-type variability and the structure of a
 synthetic end-member calcium wairakite (CaAl2Si4O12*2(H2O))
;
_database_code_amcsd 0014533
_chemical_formula_sum 'Ca.5 Al Si2 O7 H2'
_cell_length_a 13.694
_cell_length_b 13.644
_cell_length_c 13.576
_cell_angle_alpha 90.
_cell_angle_beta 90.46
_cell_angle_gamma 90
_cell_volume 2536.471
_exptl_crystal_density_diffrn      2.275
_symmetry_space_group_name_H-M 'I 2/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Ca12A   0.25000   0.12700   0.00000   0.24250   0.03673
Ca12B   0.75000   0.38500   0.00000   0.19750   0.03673
Ca2   0.01100   0.24800   0.11800   0.78000   0.03673
Al2A   0.17000   0.41600   0.13900   1.00000   0.00367
Al2B   0.84400   0.08800   0.11900   1.00000   0.00367
Si11A   0.11700   0.15500   0.41900   1.00000   0.00367
Si11B   0.87700   0.34100   0.40700   1.00000   0.00367
Si12A   0.42300   0.13000   0.15300   1.00000   0.00367
Si12B   0.59100   0.36700   0.16400   1.00000   0.00367
O11A   0.11000   0.35000   0.23100   1.00000   0.00405
O11B   0.90700   0.13800   0.21700   1.00000   0.00405
O12A   0.38500   0.13800   0.46200   1.00000   0.00405
O12B   0.59900   0.35500   0.47700   1.00000   0.00405
O21A   0.20800   0.11600   0.35200   1.00000   0.00405
O21B   0.77700   0.39400   0.37400   1.00000   0.00405
O22A   0.12800   0.46600   0.39700   1.00000   0.00405
O22B   0.83400   0.04500   0.36200   1.00000   0.00405
O31A   0.38700   0.22400   0.08400   1.00000   0.00405
O31B   0.64500   0.27700   0.11200   1.00000   0.00405
O32A   0.47700   0.38500   0.14100   1.00000   0.00405
O32B   0.54500   0.11100   0.17000   1.00000   0.00405
WatA   0.13700   0.11600   0.13400   1.00000   0.00405
WatB   0.88000   0.38100   0.11200   1.00000   0.00405