data_global
_chemical_name_mineral 'Chabazite-Ca'
loop_
_publ_author_name
'Calligaris M'
'Nardin G'
'Randaccio L'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 38 
_journal_year 1982
_journal_page_first 602
_journal_page_last 605
_publ_section_title
;
 Cation-site location in a natural chabazite
;
_database_code_amcsd 0017693
_chemical_compound_source 'Northeast Azerbaijan'
_chemical_formula_sum 'Ca1.359 Sr.291 Al3.804 Si8.304 O31.68 H15.36'
_cell_length_a 9.421
_cell_length_b 9.421
_cell_length_c 9.421
_cell_angle_alpha 94.20
_cell_angle_beta 94.20
_cell_angle_gamma 94.20
_cell_volume 829.077
_exptl_crystal_density_diffrn      1.879
_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   0.20380   0.20380   0.20380   0.43650 ?
Sr1   0.20380   0.20380   0.20380   0.09350 ?
Ca2   0.40650   0.40650   0.40650   0.19760 ?
Sr2   0.40650   0.40650   0.40650   0.04240 ?
Ca3   0.00000   0.00000   0.00000   0.09060 ?
Sr3   0.00000   0.00000   0.00000   0.01940 ?
Al1   0.10440   0.33380   0.87490   0.31700 ?
Si1   0.10440   0.33380   0.87490   0.69200 ?
O1   0.26380  -0.26380   0.00000   1.00000 ?
O2   0.15480  -0.15480   0.50000   1.00000 ?
O3   0.25150   0.25150   0.89460   1.00000 ?
O4   0.02480   0.02480   0.32770   1.00000 ?
Wat5   0.41800   0.41800   0.75990   0.57000   0.06839
Wat6   0.50000   0.50000   0.00000   0.50000   0.07346
Wat7   0.20240   0.31010   0.49130   0.23000   0.12538
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.08755 0.08755 0.05467 0.05467 0.05467 0.05467
Sr1 0.08755 0.08755 0.05467 0.05467 0.05467 0.05467
Ca2 0.05378 0.05378 0.05378 -0.00844 -0.00844 -0.00844
Sr2 0.05378 0.05378 0.05378 -0.00844 -0.00844 -0.00844
Ca3 0.07511 0.07155 0.07155 0.02622 0.02622 0.02622
Sr3 0.07511 0.07155 0.07155 0.02622 0.02622 0.02622
Al1 0.01244 0.01022 0.01644 0.00089 0.00089 0.00000
Si1 0.01244 0.01022 0.01644 0.00089 0.00089 0.00000
O1 0.02889 0.02889 0.04933 -0.00044 -0.01467 -0.01467
O2 0.03378 0.03378 0.01200 0.00622 0.00222 0.00222
O3 0.02356 0.02356 0.05600 0.00978 0.00311 0.00311
O4 0.02800 0.02800 0.04311 0.01067 0.00667 0.00667