#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005190.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_9005190
loop_
_publ_author_name
'Hayward, C. L.'
'Angel, R. J.'
'Ross, N. L.'
_publ_section_title
;
 The structural redetermination and crystal chemistry
 of sinhalite, MgAlBO4
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              313
_journal_page_last               321
_journal_volume                  6
_journal_year                    1994
_chemical_formula_sum            'Al1.05 B Fe0.015 Mg0.92 O4'
_chemical_name_mineral           Sinhalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.3320
_cell_length_b                   9.8819
_cell_length_c                   5.6813
_cell_formula_units_Z            4
_cell_volume                     243.207
_database_code_amcsd             0006536
_exptl_crystal_density_diffrn    3.450
_cod_original_formula_sum        'Al1.05 Mg.92 Fe.015 B O4'
_cod_database_code               9005190
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
AlM1 0.00000 0.00000 0.00000 1.00000 0.00507
AlM2 -0.01468 0.27606 0.25000 0.05000 0.00519
MgM2 -0.01468 0.27606 0.25000 0.92000 0.00519
FeM2 -0.01468 0.27606 0.25000 0.01500 0.00519
B 0.40850 0.08740 0.25000 1.00000 0.00545
O1 0.74100 0.08063 0.25000 1.00000 0.00557
O2 0.25660 0.44414 0.25000 1.00000 0.00519
O3 0.26470 0.14876 0.03850 1.00000 0.00557
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006536
