#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004536.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_9004536
loop_
_publ_author_name
'Irwin, M. B.'
'Peterson, R. C.'
_publ_section_title
;
 The crystal structure of ludwigite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              939
_journal_page_last               943
_journal_volume                  37
_journal_year                    1999
_chemical_compound_source        'Crestmore quarry, California, USA'
_chemical_formula_sum            'Al0.08 B Fe1.214 Mg1.707 O5'
_chemical_name_mineral           Ludwigite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.2411
_cell_length_b                   12.2948
_cell_length_c                   3.0213
_cell_formula_units_Z            4
_cell_volume                     343.272
_database_code_amcsd             0005628
_exptl_crystal_density_diffrn    3.913
_cod_original_formula_sum        'Mg1.707 Fe1.214 Al.08 B O5'
_cod_database_code               9004536
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-x,-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
Mg1 0.00000 0.00000 0.00000 0.99000 0.00570
Fe1 0.00000 0.00000 0.00000 0.01000 0.00570
Mg2 0.50000 0.00000 0.50000 0.44300 0.00700
Fe2 0.50000 0.00000 0.50000 0.55700 0.00700
Mg3 0.00230 0.27980 0.00000 0.99000 0.00520
Fe3 0.00230 0.27980 0.00000 0.01000 0.00520
Al4 0.23990 0.11450 0.50000 0.08000 0.00490
Fe4 0.23990 0.11450 0.50000 0.92000 0.00490
B 0.27430 0.36000 0.50000 1.00000 0.00560
O1 0.85020 0.04340 0.50000 1.00000 0.00690
O2 0.38410 0.07720 0.00000 1.00000 0.00720
O3 0.62530 0.14240 0.50000 1.00000 0.00720
O4 0.10920 0.14240 0.00000 1.00000 0.00640
O5 0.85080 0.23730 0.50000 1.00000 0.00750
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005628
