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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/50/9005049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9005049
loop_
_publ_author_name
'Han, S.'
'Smith, J. V.'
'Pluth, J. J.'
'Richardson, J. W.'
_publ_section_title
;
 Crystal structure of MAPO-20 sodalite: theoretical analysis
 of three-color ordering of Mg, Al and P in a sodalite unit
 Sample: X-ray refinement Pm3n
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              787
_journal_page_last               798
_journal_paper_doi               10.1127/ejm/2/6/0787
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'C96 H288 Al3 N O12 P3'
_chemical_name_mineral           Sodalite
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0437
_cell_length_b                   9.0437
_cell_length_c                   9.0437
_cell_formula_units_Z            2
_cell_volume                     739.671
_database_code_amcsd             0006394
_exptl_crystal_density_diffrn    8.186
_cod_original_sg_symbol_H-M      'P m 3 n'
_cod_original_formula_sum        'P3 Al3 O12 N C96 H288'
_cod_database_code               9005049
loop_
_space_group_symop_operation_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2-z,1/2+y,1/2+x
1/2+y,1/2-x,1/2-z
1/2-x,1/2+z,1/2+y
1/2+z,1/2-y,1/2-x
1/2-y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2-z,1/2-y,1/2-x
1/2+y,1/2+x,1/2+z
1/2-x,1/2-z,1/2-y
1/2+z,1/2+y,1/2+x
1/2-y,1/2-x,1/2-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2+z,1/2-y,1/2+x
1/2-y,1/2+x,1/2-z
1/2+x,1/2-z,1/2+y
1/2-z,1/2+y,1/2-x
1/2+y,1/2-x,1/2+z
1/2-x,1/2-z,1/2+y
1/2+z,1/2+y,1/2-x
1/2-y,1/2-x,1/2+z
1/2+x,1/2+z,1/2-y
1/2-z,1/2-y,1/2+x
1/2+y,1/2+x,1/2-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P 0.25000 0.50000 0.00000 0.03100
Al 0.25000 0.00000 0.50000 0.02520
O 0.00000 0.65620 0.63530 0.09040
N 0.00000 0.00000 0.00000 0.03200
C1 0.03876 0.11358 0.11127 0.03800
H1 -0.04132 0.18970 0.11568 0.03800
H2 0.13407 0.16194 0.08290 0.03800
H3 0.04973 0.06583 0.21039 0.03800
C2 -0.14105 -0.07158 0.04198 0.03800
H4 -0.22113 0.00454 0.04639 0.03800
H5 -0.13008 -0.11933 0.14110 0.03800
H6 -0.16724 -0.14832 -0.03323 0.03800
C3 0.11851 -0.11265 -0.00652 0.03800
H7 0.12948 -0.16040 0.09260 0.03800
H8 0.21382 -0.06428 -0.03489 0.03800
H9 0.09232 -0.18939 -0.08170 0.03800
C4 -0.01623 0.07066 -0.14671 0.03800
H10 -0.09631 0.14678 -0.14230 0.03800
H11 -0.04242 -0.00608 -0.22188 0.03800
H12 0.07907 0.11902 -0.17507 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006394
