# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral '$β$-NbO$_{2}$'
_chemical_formula_sum 'Nb O2'

loop_
_publ_author_name
 'H.-J. Schweizer'
 'R. Gruehn'
_journal_name_full_name
;
 Zeitschrift f{\"u}r Naturforschung B
;
_journal_volume 37
_journal_year 1982
_journal_page_first 1361
_journal_page_last 1368
_publ_Section_title
;
 Zur Darstellung und Kristallstruktur von $β$-NbO$_{2}$ / Synthesis and Crystal Structure of $β$-NbO$_{2}$
;

# Found in Pearson's Handbook of Crystallographic Data, 1991

_aflow_title '$\beta$-NbO$_{2}$ Structure'
_aflow_proto 'AB2_tI48_80_2b_4b'
_aflow_params 'a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '9.693,0.617455896007,0.2621,0.5076,0.0299,0.2455,0.4909,0.4804,0.3974,0.1497,0.0077,0.1102,0.3642,-0.0098,0.6086,0.3609,0.5064,0.65,0.1038,0.2484'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tI48'

_symmetry_space_group_name_H-M "I 41"
_symmetry_Int_Tables_number 80
 
_cell_length_a    9.69300
_cell_length_b    9.69300
_cell_length_c    5.98500
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x+1/2,z+1/4
4 y,-x+1/2,z+1/4
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 -y+1/2,x,z+3/4
8 y+1/2,-x,z+3/4
 
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
Nb1 Nb   8 b 0.26210 0.50760 0.02990 1.00000
Nb2 Nb   8 b 0.24550 0.49090 0.48040 1.00000
O1  O    8 b 0.39740 0.14970 0.00770 1.00000
O2  O    8 b 0.11020 0.36420 -0.00980 1.00000
O3  O    8 b 0.60860 0.36090 0.50640 1.00000
O4  O    8 b 0.65000 0.10380 0.24840 1.00000
