# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Magnesium tetraboride'
_chemical_formula_sum 'Mg B4'

loop_
_publ_author_name
 'Roger Naslain'
 'Alain Guette'
 'Michel Barret'
_journal_name_full
;
Journal of Solid State Chemistry
;
_journal_volume 8
_journal_year 1973
_journal_page_first 68
_journal_page_last 85
_publ_Section_title
;
 Sur le diborure et le t\'{e}traborure de magn\'{e}sium. Consid\'{e}rations cristallochimiques sur les t\'{e}traborures
;

# Found in  http://materials.springer.com/isp/crystallographic/docs/sd_1906993

_aflow_proto 'A4B_oP20_62_2cd_c'
_aflow_params 'a,b/a,c/a,x1,z1,x2,z2,x3,z3,x4,y4,z4'
_aflow_params_values '5.464,0.810395314788,1.36749633968,0.22451,0.65626,0.55801,0.6466,0.05131,0.36362,0.13079,0.0579,0.06543'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP20'

_symmetry_space_group_name_Hall "-P 2ac 2n"
_symmetry_space_group_name_H-M "P n m a"
_symmetry_Int_Tables_number 62

_cell_length_a    5.46400
_cell_length_b    4.42800
_cell_length_c    7.47200
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-z+1/2

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
B1  B    4 c 0.22451 0.25000 0.65626 1.00000
B2  B    4 c 0.55801 0.25000 0.64660 1.00000
Mg1 Mg   4 c 0.05131 0.25000 0.36362 1.00000
B3  B    8 d 0.13079 0.05790 0.06543 1.00000
