data_global
_chemical_name_mineral 'Chabazite-K'
loop_
_publ_author_name
'Yakubovich O V'
'Massa W'
'Gavrilenko P G'
'Pekov I V'
_journal_name_full 'Crystallography Reports'
_journal_volume 50 
_journal_year 2005
_journal_page_first 544
_journal_page_last 553
_publ_section_title
;
 Crystal structure of chabazite K
 Sample: T = 193 K
;
_database_code_amcsd 0012392
_chemical_compound_source 'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum 'K1.333 Na1.02 Ca.84 (Al3.996 Si8.004) O36.168 H24.336'
_cell_length_a 13.831
_cell_length_b 13.831
_cell_length_c 15.023
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2488.826
_exptl_crystal_density_diffrn      2.092
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1   0.66667   0.33333   0.06130   0.55020
K2   0.66667   0.33333   0.02680   0.11640
Na1   0.00000   0.00000   0.09980   0.35400
Na2   0.63410   0.31705   0.09390   0.05200
Ca   0.11660  -0.11660  -0.03790   0.14000
Al   0.10485   0.43831   0.06199   0.33300
Si   0.10485   0.43831   0.06199   0.66700
O1   0.42743   0.21372  -0.03306   1.00000
O2   0.34846   0.00000   0.00000   1.00000
O3   0.07040   0.40373   0.16667   1.00000
O4   0.56780   0.13559  -0.04210   1.00000
Wat5   0.34300   0.17150   0.18800   0.31400
Wat6   0.13800   0.00000   0.00000   0.39400
Wat7   0.66667   0.33333   0.83333   0.03600
Wat8   0.14200   0.07100   0.06300   0.16200
Wat9   0.09000  -0.09000   0.16270   0.28400
Wat10   0.01860  -0.14220   0.14980   0.32800
Wat11   0.33333   0.19650   0.16667   0.18800
Wat12   0.00000   0.00000   0.06700   0.07200