# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'beta Selenium'
_chemical_formula_sum 'Se'
 
loop_
_publ_author_name
 'R. E. Marsh'
 'L. Pauling'
 'J. D. McCullough'
_journal_name_full
;
Acta Crystallographica
;
_journal_volume 6
_journal_year 1953
_journal_page_first 71
_journal_page_last 75
_publ_Section_title
;
 The Crystal Structure of $β$ Selenium
;

# Found in  Donohue, pp. 379-384

_aflow_proto 'A_mP32_14_8e' 
_aflow_params 'a,b/a,c/a,\beta,x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5,x6,y6,z6,x7,y7,z7,x8,y8,z8' 
_aflow_params_values '9.31,0.866809881847,1.38023630505,93.13333,0.437,0.185,0.084,0.246,0.273,-0.023,0.24,0.102,0.828,0.05,-0.08,0.852,0.157,0.669,-0.09,0.142,0.66,0.09,0.368,0.746,0.16,0.334,0.021,0.21'

_aflow_Strukturbericht 'A_l' 
_aflow_Pearson 'mP32' 

_symmetry_space_group_name_Hall "-P 2ybc"
_symmetry_space_group_name_H-M "P 1 21/c 1"
_symmetry_Int_Tables_number 14

_cell_length_a    9.31000
_cell_length_b    8.07000
_cell_length_c    12.85000
_cell_angle_alpha 90.00000
_cell_angle_beta  93.13333
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,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
Se1 Se   4 e 0.43700 0.18500  0.08400 1.00000
Se2 Se   4 e 0.24600 0.27300  -0.02300 1.00000
Se3 Se   4 e 0.24000 0.10200  0.82800 1.00000
Se4 Se   4 e 0.05000 -0.08000  0.85200 1.00000
Se5 Se   4 e 0.15700 0.66900  -0.09000 1.00000
Se6 Se   4 e 0.14200 0.66000  0.09000 1.00000
Se7 Se   4 e 0.36800 0.74600  0.16000 1.00000
Se8 Se   4 e 0.33400 0.02100 0.21000 1.00000
