data_global
_chemical_name_mineral 'Dmisteinbergite'
loop_
_publ_author_name
'Dimitrijevic R'
'Dondur V'
'Kremenovic A'
_journal_name_full 'Zeolites'
_journal_volume 16 
_journal_year 1996
_journal_page_first 294
_journal_page_last 300
_publ_section_title
;
 Thermally induced phase transformations of Ca-exchanged LTA and FAU zeolite frameworks:
 Rietveld refinement of the hexagonal CaAl2Si2O8 diphyllosilicate structure
;
_database_code_amcsd 0019481
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca (Si2 Al2) O8'
_cell_length_a 5.1175
_cell_length_b 5.1175
_cell_length_c 14.7716
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 335.022
_exptl_crystal_density_diffrn      2.758
_symmetry_space_group_name_H-M 'P 63/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x,x-y,-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x+y,y,-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,1/2+z'
  'x-y,-y,1/2-z'
  '-x,-y,-z'
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
Ca   0.00000   0.00000   0.00000   1.00000   0.00507
Si   0.33333   0.66667   0.14030   0.50000   0.00633
Al   0.33333   0.66667   0.14030   0.50000   0.00633
O1   0.33333   0.66667   0.25000   1.00000   0.02660
O2   0.38700   0.00000   0.09740   1.00000   0.02584