data_2718-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                2718
_audit_creation_date               1980/01/01
_audit_update_record               1985/04/16
_chemical_name_systematic          'Octaselenium - Alpha'
_chemical_formula_structural       Se8
_chemical_formula_sum              Se8
_publ_section_title
;
Refinement of the crystal structure of alpha-monoclinic Se
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1972 28 313 317 ACBCAR
_publ_author_name                  'Cherin, P.;Unger, P.'
_cell_length_a                     9.054(3)
_cell_length_b                     9.083(5)
_cell_length_c                     11.601(6)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.81(5)
_cell_angle_gamma                  90.
_cell_volume                       953.94
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_refine_ls_R_factor_all            0.072
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x+1/2, y+1/2, -z+1/2'
  2	'-x, -y, -z'
  3	'x+1/2, -y+1/2, z+1/2'
  4	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Se0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Se1 Se0+ 4 e 0.3209(3) 0.4840(4) 0.2362(3) 1. 0 
Se2 Se0+ 4 e 0.4254(3) 0.6625(4) 0.3569(3) 1. 0 
Se3 Se0+ 4 e 0.3178(3) 0.6376(4) 0.5378(3) 1. 0 
Se4 Se0+ 4 e 0.1343(3) 0.8186(4) 0.5529(3) 1. 0 
Se5 Se0+ 4 e -.0862(3) 0.6904(4) 0.5203(3) 1. 0 
Se6 Se0+ 4 e -.1565(3) 0.7322(4) 0.3294(3) 1. 0 
Se7 Se0+ 4 e -.0814(3) 0.5217(4) 0.2290(3) 1. 0 
Se8 Se0+ 4 e 0.1301(3) 0.5990(4) 0.1337(3) 1. 0 

#End of data_2718-ICSD


