#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/23/4102355.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_4102355
loop_
_publ_author_name
'Eugen Dorolti'
'Laurent Cario'
'Benoît Corraze'
'Etienne Janod'
'Cristian Vaju'
'Hyun-Joo Koo'
'Erjun Kan'
'Myung-Hwan Whangbo'
_publ_section_title
;
 Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the
 New Lacunar Spinel GaTi3VS8
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5704
_journal_page_last               5710
_journal_paper_doi               10.1021/ja908128b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'O2 Ti'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.58878(15)
_cell_length_b                   4.58878(15)
_cell_length_c                   2.95756(18)
_cell_volume                     62.277(5)
_pd_meas_2theta_range_inc        0.016800
_pd_meas_2theta_range_max        120.00740
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.016800
_pd_proc_2theta_range_max        120.0074
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_prof_R_factor        4.9266
_pd_proc_ls_prof_wR_expected     4.2927
_pd_proc_ls_prof_wR_factor       6.8634
_pd_proc_wavelength              1.540562
_refine_ls_number_parameters     27
_refine_ls_number_reflns         34
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            31.8903
_cod_data_source_file            ja908128b_si_003_2.cif
_cod_data_source_block           TiO2
_cod_original_formula_sum        'Ti O2'
_cod_database_code               4102355
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       30.1926
_pd_proc_ls_prof_cwr_factor      18.9506
_pd_proc_ls_prof_cwr_expected    11.8527
_pd_proc_ls_prof_chi2            2.5563
_pd_proc_ls_prof_echi2           3.0886
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
y,x,z
x+1/2,-y+1/2,z+1/2
-y,-x,z
-x,-y,-z
y+1/2,-x+1/2,-z+1/2
x,y,-z
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y,-x,-z
-x+1/2,y+1/2,-z+1/2
y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ti1 0.00000 0.00000 0.00000 0.01267 1.00000 Uiso Ti
O1 0.30233 0.30233 0.00000 0.01267 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
