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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011269.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
loop_
_publ_author_name
'Wyart, J'
_publ_section_title              'Recherches sur les zeolites'
_journal_coden_ASTM              BSFMAU
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_page_first              81
_journal_page_last               187
_journal_volume                  56
_journal_year                    1933
_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'
_chemical_name_mineral           Chabazite
_chemical_name_systematic
;
Dicalcium tecto-tetraalumooctasilicate dodecahydrate
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                94.4
_cell_angle_beta                 94.4
_cell_angle_gamma                94.4
_cell_formula_units_Z            1
_cell_length_a                   9.39
_cell_length_b                   9.39
_cell_length_c                   9.39
_cell_volume                     820.2
_exptl_crystal_density_meas      2.09
_cod_original_sg_symbol_H-M      'R -3 m R'
_cod_original_formula_sum        'H24 Al4 Ca2 O36 Si8'
_cod_database_code               1011269
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Al3+ 3.000
Si4+ 4.000
Ca2+ 2.000
H1+ 1.000