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#------------------------------------------------------------------------------
#$Date: 2013-05-07 22:02:21 +0300 (Tue, 07 May 2013) $
#$Revision: 2178 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/10000001.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_10000001
loop_
_publ_author_name
'T. Bjorkman'
'A. Gulans'
'A. V. Krasheninnikov'
'R. M. Nieminen'
_publ_section_title
;
van der Waals Bonding in Layered Compounds from Advanced
Density-Functional First-Principles Calculations
;
_chemical_formula_structural 'Re Te2'
_chemical_formula_sum 'Re Te2'
_chemical_name_systematic 'Rhenium Telluride'
_space_group_IT_number 2
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 92.01
_cell_angle_beta 104.95
_cell_angle_gamma 118.99
_cell_formula_units_Z 4
_cell_length_a 7.18
_cell_length_b 7.32
_cell_length_c 7.27
_cell_volume 317.058
_cod_database_code 10000001
_[local]_structure_determination_method 'theoretical prediction'
_[local]_theoretical_method DFT
loop_
_journal_name_full
_journal_volume
_journal_page_first
_journal_year
'Physical Review Letters' 108 235502 2012
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
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
Re1 Re4+ 2 i 0.072 0.322 0.491 1. 0
Re2 Re4+ 2 i 0.486 0.298 0.495 1. 0
Te1 Te2- 2 i 0.245 0.382 0.195 1. 0
Te2 Te2- 2 i 0.717 0.333 0.235 1. 0
Te3 Te2- 2 i 0.224 0.107 0.723 1. 0
Te4 Te2- 2 i 0.755 0.138 0.695 1. 0
|
