data_TiO2Rutile
# jems Export CIF TiO2Rutile
_database_code_ICSD ''
_chemical_formula_analytical 'no chemical formula analytical'
_chemical_formula_structural 'no chemical formula structural'
_audit_creation_date 'Fri-Nov-29-13:10:50-CET-2019'
_space_group_crystal_system 'tetragonal'
_space_group_IT_number 136
_symmetry_space_group_name_H-M 'P 42/m n m'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
0 'x ,  y ,  z'
1 '1/2 - y ,1/2 + x ,1/2 + z'
2 '-x , -y ,  z'
3 '1/2 + y ,1/2 - x ,1/2 + z'
4 '1/2 - x ,1/2 + y ,1/2 + z'
5 'y ,  x ,  z'
6 '1/2 + x ,1/2 - y ,1/2 + z'
7 '-y , -x ,  z'
8 '-x , -y , -z'
9 '1/2 + y ,1/2 - x ,1/2 - z'
10 'x ,  y , -z'
11 '1/2 - y ,1/2 + x ,1/2 - z'
12 '1/2 + x ,1/2 - y ,1/2 - z'
13 '-y , -x , -z'
14 '1/2 - x ,1/2 + y ,1/2 - z'
15 'y ,  x , -z'

_cell_length_a 4.594
_cell_length_b 4.594
_cell_length_c 2.958
_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 f 0.3053 0.3053 0.0 0.5 1.0 0.029
#End of data
