data_Sodalite

_journal_coden_ASTM	ASBSDK
_journal_year	1984
_journal_volume	40
_journal_page_first	6
_journal_page_last	13
loop_
_publ_author_name
'Hassan,'
'I,'
'Grundy,'
'H, D'

_publ_section_title
;
The Crystal Structures of Sodalite-Group Minerals
;
_chemical_formula_sum	'Al6 Cl2 Na8 O24 Si6'
_chemical_formula_structural	'Na8 Al6 Si6 O24 Cl2'
_chemical_name_systematic
;
Tetrasodium trialuminium tris(silicate) chloride
;
_chemical_name_mineral
;
Sodalite
;
_refine_ls_R_factor_all	0.017
_cell_length_a	 8.875(1)
_cell_length_b	 8.875(1)
_cell_length_c	 8.875(1)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	699.0(1)
_cell_formula_units_Z	1
_symmetry_int_tables_number	218
_symmetry_space_group_name_H-M	'P -4 3 n'
_symmetry_space_group_name_Hall	'P_-4n_2_3'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Na+0	1.000	0.970
Al+0	3.000	0.390
Si+0	4.000	0.260
O+0	-2.000	1.210
Cl+0	-1.000	1.810


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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Na1 Na+0  0.1777(2)  0.1777(2)  0.1777(2)  1.000 8 e ? d ? ?
Al1 Al+0  0.2500  0.0000  0.5000  1.000 6 d ? d ? ?
Si1 Si+0  0.2500  0.5000  0.0000  1.000 6 c ? d ? ?
O1 O+0  0.1387(3)  0.1484(3)  0.4375(2)  1.000 24 i ? d ? ?
Cl1 Cl+0  0.0000  0.0000  0.0000  1.000 2 a ? d ? ?