data_global
_chemical_name_mineral 'Chabazite-Ca'
loop_
_publ_author_name
'Nakatsuka A'
'Okada H'
'Fujiwara K'
'Nakayama N'
'Mizota T'
_journal_name_full 'Microporous and Mesoporous Materials'
_journal_volume 102 
_journal_year 2007
_journal_page_first 188
_journal_page_last 195
_publ_section_title
;
 Crystallographic configurations of water molecules and exchangeable cations in a
 hydrated natural CHA-zeolite (chabazite)
;
_database_code_amcsd 0017694
_chemical_compound_source 'Komuro, Ohhito, Shizuoka Prefecture, Japan'
_chemical_formula_sum 'Ca1.568 Na.492 Al3.396 Si8.556 O36.471 H24.942'
_cell_length_a 9.3943
_cell_length_b 9.3943
_cell_length_c 9.3943
_cell_angle_alpha 94.369
_cell_angle_beta 94.369
_cell_angle_gamma 94.369
_cell_volume 821.456
_exptl_crystal_density_diffrn      2.051
_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   0.40700   0.40700   0.40700   0.29300   0.08203
Na1   0.40700   0.40700   0.40700   0.09200   0.08203
Ca2   0.58310   0.58310   0.23110   0.11100   0.04863
Na2   0.58310   0.58310   0.23110   0.03500   0.04863
Ca3   0.20890   0.20890   0.20890   0.13200   0.05877
Na3   0.20890   0.20890   0.20890   0.04100   0.05877
Ca4   0.00000   0.00000   0.00000   0.05200   0.16971
Na4   0.00000   0.00000   0.00000   0.01600   0.16971
Al   0.10460   0.33312   0.87654   0.28300   0.01226
Si   0.10460   0.33312   0.87654   0.71300   0.01226
O1   0.26125  -0.26125   0.00000   1.00000   0.03599
O2   0.15197  -0.15197   0.50000   1.00000   0.02843
O3   0.25347   0.25347   0.89240   1.00000   0.03459
O4   0.02591   0.02591   0.32385   1.00000   0.03301
Wat1   0.80900   0.67200   0.51700   0.34500   0.32676
Wat2   0.50000   0.50000   0.00000   0.75900   0.12614
Wat3   0.25380   0.25380   0.25380   0.55500   0.07384
Wat4   0.31100   0.31100   0.56100   0.41800   0.36096
Wat5   0.36430  -0.36430   0.50000   0.40600   0.39642
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 0.07900 0.07900 0.07900 -0.01500 -0.01500 -0.01500
Na1 0.07900 0.07900 0.07900 -0.01500 -0.01500 -0.01500
Ca2 0.04000 0.04000 0.06400 -0.01700 0.00800 0.00800
Na2 0.04000 0.04000 0.06400 -0.01700 0.00800 0.00800
Ca3 0.06100 0.06100 0.06100 0.02200 0.02200 0.02200
Na3 0.06100 0.06100 0.06100 0.02200 0.02200 0.02200
Ca4 0.16000 0.16000 0.16000 -0.04000 -0.04000 -0.04000
Na4 0.16000 0.16000 0.16000 -0.04000 -0.04000 -0.04000
Al 0.01118 0.00953 0.01586 0.00102 0.00117 -0.00056
Si 0.01118 0.00953 0.01586 0.00102 0.00117 -0.00056
O1 0.03060 0.03060 0.04170 -0.00290 -0.01070 -0.01070
O2 0.03560 0.03560 0.01490 0.00760 0.00220 0.00220
O3 0.02270 0.02270 0.05940 0.00840 0.00340 0.00340
O4 0.03130 0.03130 0.03880 0.01310 0.00570 0.00570
Wat1 0.23000 0.42000 0.29000 -0.24000 0.06000 -0.01000
Wat2 0.10200 0.13300 0.13300 -0.04400 -0.04400 0.04400
Wat3 0.07000 0.07000 0.07000 -0.01800 -0.01800 -0.01800
Wat4 0.51000 0.51000 0.10000 -0.01000 0.13000 0.13000
Wat5 0.42000 0.42000 0.34000 0.36000 -0.19000 -0.19000