# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Li Nb O3'
 
loop_
_publ_author_name
 'H. Boysen'
 'F. Altorfer'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 50
_journal_year 1994
_journal_page_first 405
_journal_page_last 414
_publ_Section_title
;
 A neutron powder investigation of the high-temperature structure and phase transition in LiNbO$_3$
;

_aflow_proto 'ABC3_hR10_161_a_a_b' 
_aflow_params 'a,c/a,x1,x2,x3,y3,z3' 
_aflow_params_values '5.2542,2.64091583876,0.2875,0.0128,0.74643,0.14093,0.36263' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'hR10' 

_symmetry_space_group_name_Hall "R 3 -2c"
_symmetry_space_group_name_H-M "R 3 c:H"
_symmetry_Int_Tables_number 161

_cell_length_a    5.25420
_cell_length_b    5.25420
_cell_length_c    13.87590
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 x,x-y,z+1/2
6 -x+y,y,z+1/2
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
10 -y+1/3,-x+2/3,z+1/6
11 x+1/3,x-y+2/3,z+1/6
12 -x+y+1/3,y+2/3,z+1/6
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 -y+2/3,-x+1/3,z+5/6
17 x+2/3,x-y+1/3,z+5/6
18 -x+y+2/3,y+1/3,z+5/6
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li   6 a 0.00000 0.00000 0.28750 1.00000
Nb1 Nb   6 a 0.00000 0.00000 0.01280 1.00000
O1  O   18 b 0.66310 0.72070 0.08333 1.00000
