data_global
_chemical_name_mineral 'Wairakite'
loop_
_publ_author_name
'Seryotkin Y V'
'Joswig W'
'Bakakin V V'
'Belitsky I A'
'Fursenko B A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 15 
_journal_year 2003
_journal_page_first 475
_journal_page_last 484
_publ_section_title
;
 High-temperature crystal structure of wairakite
 Sample: Wai-400, T = 400 C
;
_database_code_amcsd 0006993
_chemical_formula_sum 'Ca.473 Si2 Al O6.31 H.62'
_cell_length_a 13.662
_cell_length_b 13.662
_cell_length_c 13.555
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2530.044
_exptl_crystal_density_diffrn      2.139
_symmetry_space_group_name_H-M 'I 41/a c d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+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'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-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
CaM21   0.01930   0.23070   0.12500   0.23800   0.05950
CaM22   0.03200   0.21800   0.12500   0.23500   0.04520
SiT1   0.12024   0.16414   0.41459   1.00000   0.01860
AlT2   0.16080   0.41080   0.12500   1.00000   0.01820
O1   0.10340   0.34500   0.22070   1.00000   0.03470
O2   0.21790   0.11180   0.38290   1.00000   0.04130
O3   0.37500   0.21830   0.09620   1.00000   0.04550
Wat   0.14540   0.10460   0.12500   0.31000   0.18400