#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011269
_chemical_name_systematic
;
Dicalcium tecto-tetraalumooctasilicate dodecahydrate
;
_chemical_name_mineral             'Chabazite'
_chemical_compound_source          'from Oregon or Greenland or Bohemia'
_chemical_formula_structural       'Ca2 Al4 Si8 O24 (H2 O)12'
_chemical_formula_sum            'Al4 Ca2 H24 O36 Si8'
_[local]_cod_chemical_formula_sum_orig 'H24 Al4 Ca2 O36 Si8'
_publ_section_title                'Recherches sur les zeolites'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 m R'
loop_
_publ_author_name                  'Wyart, J'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_coden_ASTM                BSFMAU
_journal_volume                    56
_journal_year                      1933
_journal_page_first                81
_journal_page_last                 187
_cell_length_a                     9.39
_cell_length_b                     9.39
_cell_length_c                     9.39
_cell_angle_alpha                  94.4
_cell_angle_beta                   94.4
_cell_angle_gamma                  94.4
_cell_volume                       820.2
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.09
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,x,z'
  'y,z,x'
  'x,z,y'
  'z,x,y'
  'z,y,x'
  '-x,-y,-z'
  '-y,-x,-z'
  '-y,-z,-x'
  '-x,-z,-y'
  '-z,-x,-y'
  '-z,-y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  Al3+   3.000
  Si4+   4.000
  Ca2+   2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  O1    O2-    6 f 0. 0.34 -0.34 1.  0 d
  O2    O2-    6 g 0.14 0.5 -0.14 1.  0 d
  O3    O2-    6 h 0.35 0.35 0.02 1.  0 d
  O4    O2-    6 h 0.13 0.5 0.13 1.  0 d
  Al1   Al3+  12 i 0.23 0.44 0.01 0.3333  0 d
  Si1   Si4+  12 i 0.23 0.44 0.01 0.6667  0 d
  Ca1   Ca2+   2 c 0.17 0.17 0.17 1.  0 d
  O5    O2-    6 h 0.31 0.7 0.31 1.  2 d
  O6    O2-    6 h 0.14 0.14 0.08 1.  2 d
  H1    H1+    6 h -1. -1. -1. 4.  0 dum