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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/57/1535767.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_1535767
loop_
_publ_author_name
'Butikova, I.K.'
'Shepelev, Yu.F.'
'Smolin, Yu.I.'
_publ_section_title
;
 Structure of the hydrated and dehydrated (250 C) form of Ca-chabazite
;
_journal_name_full               Kristallografiya
_journal_page_first              68
_journal_page_last               72
_journal_volume                  38
_journal_year                    1993
_chemical_formula_sum            'Al3.7 Ca1.76 H15.2 O31.6 Si8.3'
_chemical_name_systematic        'Ca1.76 (Al3.7 Si8.3 O24) (H2 O)7.6'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                94.33
_cell_angle_beta                 94.33
_cell_angle_gamma                94.33
_cell_formula_units_Z            1
_cell_length_a                   9.402
_cell_length_b                   9.402
_cell_length_c                   9.402
_cell_volume                     823.616
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Butikova_KRISAJ_1993_1354.cif
_cod_data_source_block           H15.2Al3.7Ca1.76O31.6Si8.3
_cod_original_cell_volume        823.6163
_cod_original_sg_symbol_Hall     '-R 3 2" (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'H15.2 Al3.7 Ca1.76 O31.6 Si8.3'
_cod_database_code               1535767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-z,-y,-x
-x,-z,-y
-x,-y,-z
-z,-x,-y
-y,-z,-x
y,x,z
z,y,x
x,z,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O6 O-2 0.5 0.5 0 0.64 0.0
O7 O-2 0.77 0.48 0.706 0.25 0.0
O8 O-2 0.39 0.083 0.465 0.108 0.0
Ca2 Ca+2 0.5819 0.2299 0.5819 0.158 0.0
O2 O-2 0.1541 -0.1541 0.5 1 0.0
Si1 Si+4 0.1051 0.3333 0.8758 0.692 0.0
O1 O-2 0.262 -0.262 0 1 0.0
O5 O-2 0.407 0.407 0.407 0.695 0.0
Ca3 Ca+2 0.827 0.474 0.827 0.052 0.0
Ca1 Ca+2 0.2108 0.2108 0.2108 0.25 0.0
Al1 Al+3 0.1051 0.3333 0.8758 0.308 0.0
O3 O-2 0.2539 0.2539 0.8938 1 0.0
O4 O-2 0.0276 0.0276 0.3254 1 0.0
