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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/41/4124108.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_4124108
loop_
_publ_author_name
'Rodriguez, E.E.'
'Poineau, F.'
'Llobet, A.'
'Sattelberger, A.P.'
'Bhattacharjee, J.'
'Waghmare, U.V.'
'Hartmann, T.'
'Cheetham, A.K.'
_publ_section_title
;
 Structural studies of Tc O2 by neutron powder diffraction and
 first-principles calculation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10244
_journal_page_last               10248
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'O2 Tc'
_chemical_name_systematic        'Tc O2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.4532
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.68908
_cell_length_b                   4.75461
_cell_length_c                   5.51948
_cell_volume                     127.361
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Rodriguez_JACSAT_2007_1343.cif
_cod_data_source_block           O2Tc1
_cod_original_cell_volume        127.3615
_cod_original_formula_sum        'O2 Tc1'
_cod_database_code               4124108
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.392 0.712 0.268 1 0.0
Tc1 Tc+4 0.265 0.1005 -0.015 1 0.0
O1 O-2 0.106 0.189 0.193 1 0.0
