#------------------------------------------------------------------------------
#$Date: 2011-06-20 17:34:56 +0300 (Mon, 20 Jun 2011) $
#$Revision: 20932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1501466.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_1501466
_publ_author_name
'Errico, Leonardo; Darriba, German; Renteria, Mario; Zhengning, Tang; Emmerich, Heike; Cottenier, Stefaan'
_publ_section_title
;
 Nuclear quadrupole moment of the 99Tc ground state
;
_journal_name_full               'Physical Review B'
_journal_page_first              195118
_journal_volume                  77
_journal_year                    2008
_chemical_formula_sum            'Tc2 Zr'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.2185
_cell_length_b                   5.2185
_cell_length_c                   8.6527
_cell_volume                     204.067
_[local]_cod_data_source_file    ZrTc2-COD.cif
_[local]_cod_data_source_block   ZrTc2
_cod_depositor_comments
;
 This is a density functional theory prediction for the atomic positions 
 in the ZrTc2 crystal, using the experimental lattice constants.
;
_cod_database_code               1501466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'x-y, x, z+1/2'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'y, -x+y, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'-x+y, -x, z'
'x-y, x, -z'
'y, -x+y, z+1/2'
'-y, x-y, -z+1/2'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z+1/2'
'y, x, z+1/2'
'-x+y, y, -z+1/2'
'x-y, -y, z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1 Zr 4f 0.33333333 0.66666667 0.06243 1
Tc1 Tc 2a 0 0 0 1
Tc2 Tc 6h 0.82895 0.66666667 0.25 1