data_TiO2Anatase
# jems Export CIF TiO2Anatase
_database_code_ICSD ''
_chemical_formula_analytical 'no chemical formula analytical'
_chemical_formula_structural 'no chemical formula structural'
_audit_creation_date 'Fri-Nov-29-13:10:06-CET-2019'
_space_group_crystal_system 'tetragonal'
_space_group_IT_number 141
_symmetry_space_group_name_H-M 'I 41/a m d Z'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
0 'x ,  y ,  z'
1 '-x , -y ,  z'
2 'x ,1/2 + y ,1/4 - z'
3 '-x ,1/2 - y ,1/4 - z'
4 '-x ,  y ,  z'
5 'x , -y ,  z'
6 '-x ,1/2 + y ,1/4 - z'
7 'x ,1/2 - y ,1/4 - z'
8 'y ,  x , -z'
9 '-y , -x , -z'
10 'y ,1/2 + x ,1/4 + z'
11 '-y ,1/2 - x ,1/4 + z'
12 '-y ,  x , -z'
13 'y , -x , -z'
14 '-y ,1/2 + x ,1/4 + z'
15 'y ,1/2 - x ,1/4 + z'
16 '1/2 + x ,1/2 + y ,1/2 + z'
17 '1/2 - x ,1/2 - y ,1/2 + z'
18 '1/2 + x ,1/1 + y ,3/4 - z'
19 '1/2 - x ,1/1 - y ,3/4 - z'
20 '1/2 - x ,1/2 + y ,1/2 + z'
21 '1/2 + x ,1/2 - y ,1/2 + z'
22 '1/2 - x ,1/1 + y ,3/4 - z'
23 '1/2 + x ,1/1 - y ,3/4 - z'
24 '1/2 + y ,1/2 + x ,1/2 - z'
25 '1/2 - y ,1/2 - x ,1/2 - z'
26 '1/2 + y ,1/1 + x ,3/4 + z'
27 '1/2 - y ,1/1 - x ,3/4 + z'
28 '1/2 - y ,1/2 + x ,1/2 - z'
29 '1/2 + y ,1/2 - x ,1/2 - z'
30 '1/2 - y ,1/1 + x ,3/4 + z'
31 '1/2 + y ,1/1 - x ,3/4 + z'

_cell_length_a 3.784
_cell_length_b 3.784
_cell_length_c 9.515
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0

loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0    0.
O0    0.

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_absorption
Ti0 Ti0 a 0.0 0.0 0.0 0.5 1.0 0.043
O1 O0 e 0.0 0.0 0.2081 0.5 1.0 0.029
#End of data
