data_global
_chemical_name_mineral 'Chabazite-Na'
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 4a, trigonal refinement
;
_database_code_amcsd 0014781
_chemical_compound_source 'Richmond, Melbourne, Victoria, Australia'
_chemical_formula_sum 'Na.84 Ca.581 K.269 (Si7.944 Al4.056) O24'
_cell_length_a 9.4376
_cell_length_b 9.4376
_cell_length_c 9.4376
_cell_angle_alpha 94.137
_cell_angle_beta 94.137
_cell_angle_gamma 94.137
_cell_volume 833.685
_exptl_crystal_density_diffrn      1.533
_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
NaX1   0.20890   0.20890   0.20890   0.15000   0.04939
CaX1   0.20890   0.20890   0.20890   0.11000   0.04939
KX1   0.20890   0.20890   0.20890   0.04000   0.04939
NaX2   0.57670   0.57670   0.21320   0.01500   0.05193
CaX2   0.57670   0.57670   0.21320   0.01100   0.05193
KX2   0.57670   0.57670   0.21320   0.01400   0.05193
NaX3   0.40300   0.40300   0.40300   0.12000   0.10005
CaX3   0.40300   0.40300   0.40300   0.08000   0.10005
KX3   0.40300   0.40300   0.40300   0.03000   0.10005
NaX4   0.50000   0.50000   0.00000   0.07000   0.12792
CaX4   0.50000   0.50000   0.00000   0.04500   0.12792
KX4   0.50000   0.50000   0.00000   0.01500   0.12792
Si   0.10338   0.33257  -0.12461   0.66200   0.01203
Al   0.10338   0.33257  -0.12461   0.33800   0.01203
O1   0.26500  -0.26500   0.00000   1.00000   0.03420
O2   0.15040  -0.15040   0.50000   1.00000   0.02913
O3   0.25220   0.25220  -0.10820   1.00000   0.03166
O4   0.02320   0.02320   0.31720   1.00000   0.03166
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
NaX1 0.05711 0.05711 0.05711 0.05443 0.05443 0.05443
CaX1 0.05711 0.05711 0.05711 0.05443 0.05443 0.05443
KX1 0.05711 0.05711 0.05711 0.05443 0.05443 0.05443
Si 0.01160 0.00848 0.01562 0.00223 0.00089 -0.00178
Al 0.01160 0.00848 0.01562 0.00223 0.00089 -0.00178
O1 0.03123 0.03123 0.03525 -0.00045 -0.00848 -0.00848
O2 0.03569 0.03569 0.01428 -0.00134 0.00357 0.00357
O3 0.02008 0.02008 0.05532 0.00714 0.00045 0.00045
O4 0.03079 0.03079 0.03569 0.01026 0.00848 0.00848