#------------------------------------------------------------------------------
#$Date: 2018-01-28 01:20:17 +0100 (dom 28 de ene de 2018) $
#$Revision: 205796 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/88/1548816.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_1548816
loop_
_publ_author_name
'Zhao, Qing'
'Kulik, Heather J.'
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U.
;
_journal_name_full               'Journal of chemical theory and computation'
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_year                    2018
_chemical_formula_structural     'Ti Se2'
_chemical_formula_sum            'Se2 Ti'
_chemical_name_structure_type    CdI2
_chemical_name_systematic        'Titanium selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             1996-10-14
_audit_update_record             2011-02-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.536(1)
_cell_length_b                   3.536(1)
_cell_length_c                   6.004(1)
_cell_volume                     65.01(3)
_exptl_crystal_density_diffrn    5.26
_refine_ls_R_factor_all          0.039
_cod_data_source_file            TiSe2.cif
_cod_data_source_block           80091-ICSD
_cod_original_cell_volume        65.01
_cod_original_formula_sum        'Se2 Ti1'
_cod_database_code               1548816
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Ti1 Ti4+ 1. 1. 1.5 0.5 0 0
Se1 Se2- 0.8 0.8 1.1 0.4 0 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
Ti1 Ti4+ 1 a 0 0 0 1. 0
Se1 Se2- 2 d 0.3333 0.6667 0.2552 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4
Se2- -2
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 1994 39 45
