data_global
_chemical_name_mineral 'Chabazite-Ca'
loop_
_publ_author_name
'Alberti A'
'Galli E'
'Vezzalini G'
'Passaglia E'
'Zanazzi P F'
_journal_name_full 'Zeolites'
_journal_volume 2 
_journal_year 1982
_journal_page_first 303
_journal_page_last 309
_publ_section_title
;
 Position of cations and water molecules in hydrated chabazite.
 Natural and Na-, Ca-, Sr- and K-exchanged chabazites
 Note: Ca-exchanged
;
_database_code_amcsd 0017689
_chemical_compound_source 'Keller, Nidda, Germany'
_chemical_formula_sum 'Ca1.76 (Al3.6 Si8.4) O33.87 H19.74'
_cell_length_a 9.401
_cell_length_b 9.401
_cell_length_c 9.401
_cell_angle_alpha 94.39
_cell_angle_beta 94.39
_cell_angle_gamma 94.39
_cell_volume 823.139
_exptl_crystal_density_diffrn      1.947
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-z,-y'
  '-z,-x,-y'
  'y,x,z'
  'y,z,x'
  '-z,-y,-x'
  '-x,-y,-z'
  'x,z,y'
  'z,x,y'
  '-y,-x,-z'
  '-y,-z,-x'
  'z,y,x'
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   0.00000   0.00000   0.00000   0.10000   0.05699
Ca2   0.19300   0.19300   0.19300   0.15000   0.04179
Ca3   0.40800   0.40800   0.40800   0.17000   0.03546
Ca4   0.57900   0.57900   0.23100   0.17000   0.04813
Al1   0.10460   0.33360   0.87630   0.30000   0.01381
Si1   0.10460   0.33360   0.87630   0.70000   0.01381
O1   0.26110  -0.26110   0.00000   1.00000   0.03635
O2   0.15330  -0.15330   0.50000   1.00000   0.02824
O3   0.25450   0.25450   0.89270   1.00000   0.03559
O4   0.02680   0.02680   0.32620   1.00000   0.03686
Wat1   0.50000   0.50000   0.00000   0.97000   0.13425
Wat2   0.23700   0.23700   0.51900   0.28000   0.15958
Wat3   0.24600   0.34200   0.54300   0.23000   0.12412
Wat4   0.36500  -0.36500   0.50000   0.09000   0.06586
Wat5   0.58400   0.58400   0.33400   0.13000   0.05953
Wat6   0.25100   0.25100   0.25100   0.60000   0.06206