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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/83/1538318.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_1538318
loop_
_publ_author_name
'Moore, P.B.'
'Bennett, J.M.'
_publ_section_title
;
 Kornerupine: Its Crystal Structure
;
_journal_name_full               Science
_journal_page_first              524
_journal_page_last               526
_journal_volume                  159
_journal_year                    1968
_chemical_formula_sum            'Al7 H Mg3 O22 Si4'
_chemical_name_systematic        'Mg3 Al6 (Si.8 Al.2)5 O21 (O H)'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1
_cell_length_b                   13.767
_cell_length_c                   6.735
_cell_volume                     1492.804
_citation_journal_id_ASTM        SCIEAS
_cod_data_source_file            Moore_SCIEAS_1968_1695.cif
_cod_data_source_block           H1Al7Mg3O22Si4
_cod_original_formula_sum        'H1 Al7 Mg3 O22 Si4'
_cod_database_code               1538318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-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
O3 O-2 0.4032 0.2354 0.25 1 0.0
Al3 Al+3 0.3146 0.1407 0.25 1 0.0
Si1 Si+4 0.4018 0.353 0.25 1 0.0
Al1 Al+3 0.1794 0.333 0.25 0.5 0.0
Mg1 Mg+2 0.1226 0.1402 0.25 1 0.0
O5 O-2 0.2346 0.2356 0.25 1 0.0
O8 O-2 0.5 0.0878 -0.0505 1 0.0
O7 O-2 0.0842 0.2794 0.25 1 0.0
O9 O-2 0.5 0.3875 0.25 1 0.0
Si2 Si+4 0 0.3425 0.25 1 0.0
Si3 Si+4 0.1794 0.333 0.25 0.5 0.0
O1 O-2 0.2242 0.0439 0.25 1 0.0
Al2 Al+3 0.2147 0 0 1 0.0
Mg2 Mg+2 0.5 0.1464 0.25 1 0.0
O6 O-2 0.3162 0.0942 -0.0448 1 0.0
O10 O-2 0 0.0882 0.25 1 0.0
O2 O-2 0.4032 0.0457 0.25 1 0.0
O4 O-2 0.1381 0.1008 -0.052 1 0.0
Al4 Al+3 0.0928 0.5 0 1 0.0
