data_9013138
_publ_section_title
;Structure and phase transformation of rhombohedral selenium composed of Se6
 molecules Locality: synthetic
;
_journal_name_full               'Japanese Journal of Applied Physics'
_journal_page_first              1813
_journal_page_last               1819
_journal_paper_doi               10.1143/JJAP.19.1813
_journal_volume                  19
_journal_year                    1980
_chemical_formula_sum            Se
_chemical_name_common            Selenium
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.362
_cell_length_b                   11.362
_cell_length_c                   4.429
_cell_volume                     495.160
_exptl_crystal_density_diffrn    4.766
_[local]_cod_cif_authors_sg_H-M  'R -3'
_cod_database_code               9013138
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se 0.02266 0.01982 0.02778 0.01040 -0.00289 -0.00322
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se 0.16021 0.20227 0.12045
