data_global
_chemical_name_mineral 'Chabazite-Ca'
loop_
_publ_author_name
'Mazzi F'
'Galli E'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1983 
_journal_year 1983
_journal_page_first 461
_journal_page_last 480
_publ_section_title
;
 The tetrahedral framework of chabazite
 Note: Occupancies invented to match formula and refinement
 Sample: C 1a, trigonal refinement
;
_database_code_amcsd 0014779
_chemical_compound_source 'Wasson's Bluff, Two Island, Nova Scotia, Canada'
_chemical_formula_sum 'Ca1.01 Na.226 K.164 (Si8.844 Al3.156) O24'
_cell_length_a 9.4012
_cell_length_b 9.4012
_cell_length_c 9.4012
_cell_angle_alpha 94.364
_cell_angle_beta 94.364
_cell_angle_gamma 94.364
_cell_volume 823.285
_exptl_crystal_density_diffrn      1.552
_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
CaX1   0.22600   0.22600   0.22600   0.15000   0.05953
NaX1   0.22600   0.22600   0.22600   0.02800   0.05953
KX1   0.22600   0.22600   0.22600   0.02200   0.05953
CaX2   0.58010   0.58010   0.23400   0.02000   0.03166
NaX2   0.58010   0.58010   0.23400   0.00500   0.03166
KX2   0.58010   0.58010   0.23400   0.00500   0.03166
CaX3   0.40520   0.40520   0.40520   0.16000   0.05953
NaX3   0.40520   0.40520   0.40520   0.04000   0.05953
KX3   0.40520   0.40520   0.40520   0.03000   0.05953
CaX4   0.50000   0.50000   0.00000   0.09000   0.12665
NaX4   0.50000   0.50000   0.00000   0.02000   0.12665
KX4   0.50000   0.50000   0.00000   0.01000   0.12665
Si   0.10459   0.33338  -0.12420   0.73700   0.01178
Al   0.10459   0.33338  -0.12420   0.26300   0.01178
O1   0.26200  -0.26200   0.00000   1.00000   0.03293
O2   0.15220  -0.15220   0.50000   1.00000   0.02660
O3   0.25250   0.25250  -0.10770   1.00000   0.03293
O4   0.02490   0.02490   0.32380   1.00000   0.03040
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
CaX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704
NaX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704
KX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704
Si 0.01061 0.00973 0.01459 0.00044 -0.00088 -0.00044
Al 0.01061 0.00973 0.01459 0.00044 -0.00088 -0.00044
O1 0.02697 0.02697 0.03935 0.00000 -0.01150 -0.01150
O2 0.03228 0.03228 0.01282 0.00265 0.00000 0.00000
O3 0.01945 0.01945 0.05969 0.00707 0.00442 0.00442
O4 0.02785 0.02785 0.03670 0.01194 0.00796 0.00796