data_global
_chemical_name_mineral 'Stellerite'
loop_
_publ_author_name
'Arletti R'
'Mazzucato E'
'Vezzalini G'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 628
_journal_page_last 634
_publ_section_title
;
 Influence of dehydration kinetics on T-O-T bridge breaking
 in zeolites with framework type STI: The case of stellerite
 Sample: T = 740 K
 Note: occupancies invented to match formula
;
_database_code_amcsd 0004142
_chemical_compound_source 'Seremida, Sardinia, Italy'
_chemical_formula_sum 'Ca1.14 Na.14 Si15.84 Al3.56 O38.13 H1.22'
_cell_length_a 13.5426
_cell_length_b 17.557
_cell_length_c 17.102
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4066.298
_exptl_crystal_density_diffrn      1.962
_symmetry_space_group_name_H-M 'A m m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '-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
Ca1   0.25000   0.24300   0.05100   0.40000   0.04400
Na1   0.25000   0.24300   0.05100   0.05000   0.04400
Ca4   0.25000   0.50000   0.18700   0.34000   0.04400
Na4   0.25000   0.50000   0.18700   0.04000   0.04400
SiT1   0.13800   0.33400   0.13700   0.55000   0.06300
AlT1   0.13800   0.33400   0.13700   0.07000   0.06300
SiT1P   0.13480   0.27450   0.37620   0.88000   0.06300
AlT1P   0.13480   0.27450   0.37620   0.22000   0.06300
SiT3   0.05510   0.41340   0.28730   0.88000   0.06300
AlT3   0.05510   0.41340   0.28730   0.22000   0.06300
SiT4   0.13370   0.17510   0.22430   0.88000   0.06300
AlT4   0.13370   0.17510   0.22430   0.22000   0.06300
SiT5   0.00000   0.30910   0.00000   0.88000   0.06300
AlT5   0.00000   0.30910   0.00000   0.22000   0.06300
SiT1D   0.14100   0.41090   0.11600   0.33000   0.06300
AlT1D   0.14100   0.41090   0.11600   0.05000   0.06300
O1   0.07300   0.36300   0.05800   1.00000   0.08400
O1P   0.07200   0.24820   0.45500   1.00000   0.08400
O3   0.12800   0.23900   0.15200   1.00000   0.08400
O3P   0.12300   0.21000   0.31070   1.00000   0.08400
O4   0.11800   0.39600   0.20600   1.00000   0.08400
O4P   0.11000   0.35770   0.34500   1.00000   0.08400
O7   0.25000   0.36700   0.10000   1.00000   0.08400
O7P   0.25000   0.27200   0.40600   1.00000   0.08400
O8   0.07100   0.10000   0.21400   1.00000   0.08400
O9   0.08200   0.50000   0.31000   1.00000   0.08400
O10   0.25000   0.14200   0.22100   1.00000   0.08400
OD   0.13900   0.50000   0.09700   0.76000   0.08400
Wat   0.25000   0.00000   0.30300   0.61000   0.18000