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: Natural chabazite
;
_database_code_amcsd 0017686
_chemical_compound_source 'Keller, Nidda, Germany'
_chemical_formula_sum 'K.17 Mg.4 Ca1.6 Sr.34 (Al3.84 Si8.16) O39.04 H30.08'
_cell_length_a 9.428
_cell_length_b 9.428
_cell_length_c 9.428
_cell_angle_alpha 94.14
_cell_angle_beta 94.14
_cell_angle_gamma 94.14
_cell_volume 831.133
_exptl_crystal_density_diffrn      2.194
_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
K1   0.00000   0.00000   0.00000   0.01000   0.06079
Mg1   0.00000   0.00000   0.00000   0.02000   0.06079
Ca1   0.00000   0.00000   0.00000   0.10000   0.06079
Sr1   0.00000   0.00000   0.00000   0.02000   0.06079
K2   0.19650   0.19650   0.19650   0.03000   0.02533
Mg2   0.19650   0.19650   0.19650   0.08000   0.02533
Ca2   0.19650   0.19650   0.19650   0.29000   0.02533
Sr2   0.19650   0.19650   0.19650   0.06000   0.02533
K3   0.40600   0.40600   0.40600   0.02000   0.04939
Mg3   0.40600   0.40600   0.40600   0.05000   0.04939
Ca3   0.40600   0.40600   0.40600   0.19000   0.04939
Sr3   0.40600   0.40600   0.40600   0.04000   0.04939
K4   0.57900   0.57900   0.23300   0.01000   0.05446
Mg4   0.57900   0.57900   0.23300   0.02000   0.05446
Ca4   0.57900   0.57900   0.23300   0.09000   0.05446
Sr4   0.57900   0.57900   0.23300   0.02000   0.05446
Al1   0.10350   0.33380   0.87410   0.32000   0.01039
Si1   0.10350   0.33380   0.87410   0.68000   0.01039
O1   0.26510  -0.26510   0.00000   1.00000   0.03344
O2   0.15360  -0.15360   0.50000   1.00000   0.02178
O3   0.24940   0.24940   0.89470   1.00000   0.03394
O4   0.02140   0.02140   0.32340   1.00000   0.03204
Wat1   0.50000   0.50000   0.00000   1.00000   0.13805
Wat2   0.25600   0.25600   0.50900   0.54000   0.14438
Wat3   0.19900   0.35700   0.50700   0.33000   0.16465
Wat4   0.36700  -0.36700   0.50000   0.29000   0.14945
Wat5   0.58500   0.58500   0.31600   0.26000   0.13298
Wat6   0.24800   0.24800   0.24800   0.77000   0.06713