# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'alpha Selenium'
_chemical_formula_sum 'Se'
 
loop_
_publ_author_name
 'Paul Cherin'
 'Phyllis Unger'
_journal_name_full
;
Inorganic Chemistry
;
_journal_volume 6
_journal_year 1967
_journal_page_first 1589
_journal_page_last 1591
_publ_Section_title
;
 The crystal structure of trigonal selenium
;

# Found in  Donohue, pp. 370-372

_aflow_proto 'A_hP3_152_a' 
_aflow_params 'a,c/a,x1' 
_aflow_params_values '4.3662,1.13453346159,0.2254' 
_aflow_Strukturbericht 'A8' 
_aflow_Pearson 'hP3' 

_symmetry_space_group_name_Hall "P 31 2"
_symmetry_space_group_name_H-M "P 31 2 1"
_symmetry_Int_Tables_number 152

_cell_length_a    4.36620
_cell_length_b    4.36620
_cell_length_c    4.95360
_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 -y,x-y,z+1/3
3 -x+y,-x,z+2/3
4 x-y,-y,-z+2/3
5 y,x,-z
6 -x,-x+y,-z+1/3
 
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   3 a 0.22540 0.00000 0.33333 1.00000
