# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'hexagonal omega structure'
_chemical_formula_sum 'Al B2'
 
loop_
_publ_author_name
 'Ulrich Burkhardt'
 'Vladimir Gurin'
 'Frank Haarmann'
 'Horst Borrmann'
 'Walter Schnelle'
 'Alexander Yaresko'
 'Yuri Grin'
_journal_name_full
;
Journal of Solid State Chemistry
;
_journal_volume 177
_journal_year 2004
_journal_page_first 389
_journal_page_last 394
_publ_Section_title
;
 On the electronic and structural properties of aluminum diboride Al$_{0.9}$B$_2$
;

# Found in  http://en.wikipedia.org/wiki/Aluminium_diboride

_aflow_proto 'AB2_hP3_191_a_d' 
_aflow_params 'a,c/a' 
_aflow_params_values '3.005,1.08276206323' 
_aflow_Strukturbericht 'C32' 
_aflow_Pearson 'hP3' 

_symmetry_space_group_name_Hall "-P 6 2"
_symmetry_space_group_name_H-M "P 6/m m m"
_symmetry_Int_Tables_number 191

_cell_length_a    3.00500
_cell_length_b    3.00500
_cell_length_c    3.25370
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z
3 -y,x-y,z
4 -x,-y,z
5 -x+y,-x,z
6 y,-x+y,z
7 x-y,-y,-z
8 x,x-y,-z
9 y,x,-z
10 -x+y,y,-z
11 -x,-x+y,-z
12 -y,-x,-z
13 -x,-y,-z
14 -x+y,-x,-z
15 y,-x+y,-z
16 x,y,-z
17 x-y,x,-z
18 -y,x-y,-z
19 -x+y,y,z
20 -x,-x+y,z
21 -y,-x,z
22 x-y,-y,z
23 x,x-y,z
24 y,x,z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al1 Al   1 a 0.00000 0.00000 0.00000 1.00000
B1  B    2 d 0.33333 0.66667 0.50000 1.00000
