data_109040-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                109040
_audit_creation_date               2007/04/01
_chemical_name_systematic          'Iodine - Iii, Hp'
_chemical_formula_structural       I
_chemical_formula_sum              I1
_publ_section_title
;
Pressure-induced face-centered-cubic phase of monoatomic metallic 
iodine
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Physical Review Letters' 1987 58 8 796 799 PRLTAO
2 'Zeitschrift fuer Kristallographie (149,1979-)' 2004 219- 749 754 ZEKRDZ
_publ_author_name
;
Fujii, Y.;Hase, H.;Hamaya, N.;Ohishi, Y.;Onodera, A.;Shimomura, 
O.;Takemura, K.
;
_cell_length_a                     2.93
_cell_length_b                     2.93
_cell_length_c                     4.55
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       39.06
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'y, x, -z'
  2	'-y, -x, -z'
  3	'-y, x, -z'
  4	'y, -x, -z'
  5	'-x, y, -z'
  6	'x, -y, -z'
  7	'x, y, -z'
  8	'-x, -y, -z'
  9	'-y, -x, z'
 10	'y, x, z'
 11	'y, -x, z'
 12	'-y, x, z'
 13	'x, -y, z'
 14	'-x, y, z'
 15	'-x, -y, z'
 16	'x, y, z'
 17	'y+1/2, x+1/2, -z+1/2'
 18	'-y+1/2, -x+1/2, -z+1/2'
 19	'-y+1/2, x+1/2, -z+1/2'
 20	'y+1/2, -x+1/2, -z+1/2'
 21	'-x+1/2, y+1/2, -z+1/2'
 22	'x+1/2, -y+1/2, -z+1/2'
 23	'x+1/2, y+1/2, -z+1/2'
 24	'-x+1/2, -y+1/2, -z+1/2'
 25	'-y+1/2, -x+1/2, z+1/2'
 26	'y+1/2, x+1/2, z+1/2'
 27	'y+1/2, -x+1/2, z+1/2'
 28	'-y+1/2, x+1/2, z+1/2'
 29	'x+1/2, -y+1/2, z+1/2'
 30	'-x+1/2, y+1/2, z+1/2'
 31	'-x+1/2, -y+1/2, z+1/2'
 32	'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
I0+	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
I1 I0+ 2 a 0. 0. 0. 1. 0 

#End of data_109040-ICSD


