#------------------------------------------------------------------------------
#$Date: 2015-07-07 13:55:21 +0200 (mar 07 de jul de 2015) $
#$Revision: 140756 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/11/1521112.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_1521112
loop_
_publ_author_name
'Han, S.-X.'
'Richardson, J.W.jr.'
'Smith, J.V.'
'Pluth, J.J.'
_publ_section_title
;
 Crystal structure of MAPO-20 sodalite: theoretical analysis of
 three-color ordering of Mg, Al and P in a sodalite unit
;
_journal_name_full               'European Journal of Mineralogy (1,1989-)'
_journal_page_first              787
_journal_page_last               798
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'Al4.002 Mg1.998 N2 O24 P6'
_chemical_name_systematic        'Mg2 ((C H3)4 N)2 (Al4 P6 O24)'
_space_group_IT_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                   9.0437
_cell_length_b                   9.0437
_cell_length_c                   9.0437
_cell_volume                     739.671
_citation_journal_id_ASTM        EJMIER
_cod_data_source_file            Han_EJMIER_1990_668.cif
_cod_data_source_block           Al4.002Mg1.998N2O24P6
_cod_original_cell_volume        739.6708
_cod_database_code               1521112
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y+1/2,-x+1/2,-z+1/2
-x,-y,z
-y+1/2,x+1/2,-z+1/2
x,-y,-z
-y+1/2,-x+1/2,z+1/2
-x,y,-z
y+1/2,x+1/2,z+1/2
z,x,y
x+1/2,-z+1/2,-y+1/2
-z,-x,y
-x+1/2,z+1/2,-y+1/2
z,-x,-y
-x+1/2,-z+1/2,y+1/2
-z,x,-y
x+1/2,z+1/2,y+1/2
y,z,x
y,-z,-x
-z+1/2,-y+1/2,x+1/2
-y,z,-x
z+1/2,y+1/2,x+1/2
-y,-z,x
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,-x+1/2
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
P1 P+5 0.25 0.5 0 1 0.0
Al1 Al+3 0.25 0 0.5 0.667 0.0
Mg1 Mg+2 0.25 0 0.5 0.333 0.0
N1 N-3 0 0 0 1 0.0
O1 O-2 -0.0033 0.6562 0.6354 1 0.0
