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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011787.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_9011787
loop_
_publ_author_name
'Fang, J. H.'
'Newnham, R. E.'
_publ_section_title
;
 The crystal structure of sinhalite
 Locality: Sri Lanka
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              196
_journal_page_last               199
_journal_paper_doi               10.1180/minmag.1965.035.269.22
_journal_volume                  35
_journal_year                    1965
_chemical_formula_sum            'Al B Mg O4'
_chemical_name_mineral           Sinhalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.878
_cell_length_b                   5.675
_cell_length_c                   4.328
_cell_formula_units_Z            4
_cell_volume                     242.618
_exptl_crystal_density_diffrn    3.452
_cod_original_formula_sum        'Al Mg B O4'
_cod_database_code               9011787
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.00000 0.00000 0.00000 0.00076
Mg 0.27620 0.25000 -0.01640 0.00203
B 0.08840 0.25000 0.40570 0.00127
O1 0.07980 0.25000 0.74180 0.00317
O2 0.44500 0.25000 0.25590 0.00266
O3 0.14870 0.04100 0.26580 0.00279
_cod_duplicate_entry 5000212
