#------------------------------------------------------------------------------
#$Date: 2015-06-16 13:11:33 +0300 (Tue, 16 Jun 2015) $
#$Revision: 275 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/01/20000156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000156
loop_
_publ_author_name
'Lejaeghere, K.'
'Van Speybroeck, V.'
'Van Oost, G.'
'Cottenier, S.'
_publ_section_title
;
 Error Estimates for Solid-State Density-Functional Theory Predictions: An
 Overview by Means of the Ground-State Elemental Crystals
;
_journal_issue                   1
_journal_name_full
'Critical Reviews in Solid State and Materials Sciences'
_journal_page_first              1
_journal_paper_doi               10.1080/10408436.2013.772503
_journal_volume                  39
_journal_year                    2014
_chemical_formula_sum            Se
_space_group_IT_number           152
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.52464
_cell_length_b                   4.52464
_cell_length_c                   5.04978
_cell_volume                     89.531
_[local]_cod_data_source_file    Se.cif
_[local]_cod_data_source_block   VESTA_phase_1
_tcod_database_code              20000156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Se 1.0 0.219028 0.000000 0.333333 Biso 1.000000 Se
