#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:30:10 +0100 (lun 21 de mar de 2016) $
#$Revision: 178481 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/02/4030253.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_4030253
loop_
_publ_author_name
'Weller, M. T.'
'Wong, G.'
_publ_section_title
;
 Mixed halide sodalites
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              619
_journal_page_last               633
_journal_volume                  26
_journal_year                    1989
_chemical_formula_sum            'Al6 Br0.98 Cl1.02 Na8 O24 Si6'
_chemical_formula_weight         1012.77
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.9072(1)
_cell_length_b                   8.9072(1)
_cell_length_c                   8.9072(1)
_cell_volume                     706.681(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.909
_exptl_crystal_density_diffrn    2.380
_pd_proc_ls_prof_wR_expected     0.0586
_pd_proc_ls_prof_wR_factor       0.0829
_refine_ls_R_I_factor            0.0201
_cod_data_source_file            EJSSIC-1989-26-619-633-3.cif
_cod_data_source_block           sodalites-3
_cod_original_cell_volume        706.68(2)
_cod_database_code               4030253
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+y,1/2-x,1/2-z
3 -x,-y,z
4 1/2-y,1/2+x,1/2-z
5 x,-y,-z
6 1/2-y,1/2-x,1/2+z
7 -x,y,-z
8 1/2+y,1/2+x,1/2+z
9 z,x,y
10 1/2+x,1/2-z,1/2-y
11 -z,-x,y
12 1/2-x,1/2+z,1/2-y
13 z,-x,-y
14 1/2-x,1/2-z,1/2+y
15 -z,x,-y
16 1/2+x,1/2+z,1/2+y
17 y,z,x
18 1/2+z,1/2+y,1/2+x
19 1/2+z,1/2-y,1/2-x
20 1/2-z,1/2-y,1/2+x
21 1/2-z,1/2+y,1/2-x
22 y,-z,-x
23 -y,-z,x
24 -y,z,-x
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_B_iso_or_equiv
Cl Cl 0 0 0 0.51 2.02(5)
Br Br 0 0 0 0.49 2.02(5)
Na Na 0.1822(2) 0.1822(2) 0.1822(2) 1 1.71(6)
Al Al 0.25 0.50 0.0 1 0.37(7)
Si Si 0.25 0.0 0.5 1 0.72(6)
O O 0.1411(1) 0.4407(1) 0.1494(1) 1 1.01(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Si O 113.37(4) 9_555 13_556 yes
O Si O 107.56(4) 9_555 20_555 yes
O Si O 107.56(4) 9_555 21_545 yes
O Si O 107.56(4) 13_556 20_555 yes
O Si O 107.56(4) 13_556 21_545 yes
O Si O 113.37(4) 20_555 21_545 yes
O Al O 111.77(4) . 5_565 yes
O Al O 108.34(4) . 12_555 yes
O Al O 108.34(4) . 14_554 yes
O Al O 108.34(4) 5_565 12_555 yes
O Al O 108.34(4) 5_565 14_554 yes
O Al O 111.77(4) 12_555 14_554 yes
Si O Al 139.10(6) 17_555 . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si O 1.6314(9) 9_555 yes
Si O 1.6314(9) 13_556 yes
Si O 1.6314(9) 20_555 yes
Si O 1.6314(9) 21_545 yes
Al O 1.7294(9) . yes
Al O 1.7294(9) 5_565 yes
Al O 1.7294(9) 12_555 yes
Al O 1.7294(9) 14_554 yes
