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Copy pathlinbo3_R3c_conv.cif
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linbo3_R3c_conv.cif
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# generated using pymatgen
data_LiNbO3
_symmetry_space_group_name_H-M R3c
_cell_length_a 5.15753773
_cell_length_b 5.15753773
_cell_length_c 13.94254954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 161
_chemical_formula_structural LiNbO3
_chemical_formula_sum 'Li6 Nb6 O18'
_cell_volume 321.18677496
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y+1/3, -x+2/3, z+1/6'
5 '-x+y+1/3, y+2/3, z+1/6'
6 'x+1/3, x-y+2/3, z+1/6'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y, -x, z+1/2'
11 '-x+y, y, z+1/2'
12 'x, x-y, z+1/2'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+2/3, -x+1/3, z+5/6'
17 '-x+y+2/3, y+1/3, z+5/6'
18 'x+2/3, x-y+1/3, z+5/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 6 0.00000000 0.00000000 0.28539272 1
Nb Nb1 6 0.00000000 0.00000000 0.00272156 1
O O2 18 0.04396098 0.34531898 0.06669858 1