data_nolabel
loop_
_publ_author_name
'M B Yahia'
'F Lemoigno'
'T Beuvier'
'J S Filhol'
'M Richard-Plouet'
'L Brohan'
'M L Doublet'
_publ_section_title
;
 Updated references for the structural, electronic, and vibrational properties
 of TiO2(B) bulk using first-principles density functional theory calculations
;
_journal_name_full               'J Chem Phys'
_journal_volume                  130
_journal_page_first              204501
_journal_year                    2009
_journal_paper_doi               10.1063/1.3130674
_chemical_formula_sum            TiO2
_chemical_name_common            'TiO2(B)''
_cell_length_a                   12.197(8)
_cell_length_b                   3.7537(15)
_cell_length_c                   6.535(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.16(8)
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   C2/m
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ti1   .193(3)  0    .287(4)  1.5
Ti2   .100(2)  0   -.291(4)  1.5
O1    .131     0    .004     1.3
O2   -.238    0.5  -.346     1.3
O3    .059     0    .373     1.3
O4   -.140    0.5   .290     1.3
