data_1511015
_publ_section_title
;
 Boron incorporation into rutile. Phase equilibria and structure
 considerations
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               247
_journal_paper_doi               10.1006/jssc.1996.0380
_journal_volume                  127
_journal_year                    1996
_chemical_formula_sum            'B0.024 O2 Ti'
_chemical_name_systematic        'Ti B0.024 O2'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6092
_cell_length_b                   4.6092
_cell_length_c                   2.9673
_cell_volume                     63.039
_citation_journal_id_ASTM        JSSCBI
_[local]_cod_data_source_file    boron0-1_0.cif
_[local]_cod_data_source_block   B0.024O2Ti1
_[local]_cod_chemical_formula_sum_orig 'B0.024 O2 Ti1'
_cod_original_cell_volume        63.03947
_cod_database_code               1511015
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.3042 0.3042 0 1 0.0
Ti1 Ti+3 0 0 0 1 0.0
