data_1501468
_publ_section_title
;
 Nuclear quadrupole moment of the 99Tc ground state
;
_journal_name_full               'Physical Review B'
_journal_page_first              195118
_journal_paper_doi               10.1103/PhysRevB.77.195118
_journal_volume                  77
_journal_year                    2008
_chemical_formula_sum            'O4 Rb Tc'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.758
_cell_length_b                   5.758
_cell_length_c                   13.540
_cell_volume                     448.913
_[local]_cod_data_source_file    RbTcO4-COD.cif
_[local]_cod_data_source_block   RbTcO4
_cod_depositor_comments
;
 This is a density functional theory prediction for the atomic positions 
 in the RbTcO4 crystal, using the experimental lattice constants.
;
_cod_database_code               1501468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-y-1/4, x+1/4, z+1/4'
'-y+1/4, x-1/4, z-1/4'
'y+1/4, -x-1/4, -z-1/4'
'y-1/4, -x+1/4, -z+1/4'
'-x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'x, y+1/2, -z'
'x+1/2, y, -z+1/2'
'y+1/4, -x+1/4, z+1/4'
'y-1/4, -x-1/4, z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
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
Tc1 Tc 4 a 0 0.25 0.125 1
Rb1 Rb 4 b 0 0.25 0.625 1
O1 O 16 f 0.1100 0.0308 0.1980 1
