##CIF_1.1

data_sm_global
#Used dictionaries
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic 	2.4.2 	.
cif_pd.dic 		1.0.1 	.
cif_sm.dic 		0.1 	'redaktion.landolt-boernstein(at)springer.com'

#About this content and reference
_sm_credits_copyright
;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
http://www.paulingfile.com
Unique LPF ID Number SD1006604
Project Coordinator: Shuichi Iwata
Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase 
Diagrams), Fritz Hulliger (Physical Properties)
(c) Springer & Material Phases Data System (MPDS), Switzerland & National 
Institute for Materials Science (NIMS), Japan 2014.
(Data generated pre-2002: (c) Springer & MPDS & NIMS; 
post-2001: (c) Springer & MPDS)
All Rights Reserved. Version 2014.06.
;

_audit_creation_method
;This data have been compiled from the crystallographic datasheet for 
"NaYbO2 Crystal Structure" 
taken from SpringerMaterials (sm_isp_sd_1006604).
;

_publ_section_references
;Brüesch P., Schüler C.: Raman and Infrared Spectra of Crystals with α-NaFeO₂ Structure. Journal of Physics and Chemistry of Solids 32 (1971) 1025-1038.
;

#Phase classification
_sm_phase_labels				'NaYbO2'
_chemical_name_mineral			''
_sm_chemical_compound_class		'oxide'
_sm_phase_prototype				'NaFeO2 '
_sm_pearson_symbol				'hR12'
_symmetry_Int_Tables_number		166
_sm_sample_details
;sample prepared from Yb₂O₃, Na₂O₂
;
_sm_measurement_details
;
;
_sm_interpretation_details
;complete structure determined
;

data_sm_isp_SD1006604-standardized_unitcell
#Cell Parameters
_cell_length_a					3.35
_cell_length_b					3.35
_cell_length_c					16.53
_cell_angle_alpha				90
_cell_angle_beta				90
_cell_angle_gamma				120
_sm_length_ratio_ab				1.000
_sm_length_ratio_bc				0.203
_sm_length_ratio_ca				4.934
_cell_volume 					160.7
_symmetry_space_group_name_H-M	'R-3m'
_symmetry_Int_Tables_number		166
_cell_formula_units_Z			3
_sm_cell_transformation
;origin shift 0 0 1/2
;

#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
O 'O' .6c .3m 0 0 0.24 1 6 'octahedron, Yb<sub>3</sub>Na<sub>3</sub>'
Yb 'Yb' .3b .-3m 0 0 0.5 1 6 'octahedron, O<sub>6</sub>'
Na 'Na' .3a .-3m 0 0 0 1 6 'octahedron, O<sub>6</sub>'

_sm_atom_site_transformation
;origin shift 0 0 1/2
;

data_sm_isp_SD1006604-published_cell
#Cell Parameters
_cell_length_a					3.35
_cell_length_b					3.35
_cell_length_c					16.53
_cell_angle_alpha				90
_cell_angle_beta				90
_cell_angle_gamma				120
_sm_length_ratio_ab				1.000
_sm_length_ratio_bc				0.203
_sm_length_ratio_ca				4.934
_cell_volume 					160.65
_symmetry_space_group_name_H-M	'R-3m'
_symmetry_Int_Tables_number		166
_cell_formula_units_Z			3

#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
Yb 'Yb' .3a .-3m 0 0 0 1 ? '?'
Na 'Na' .3b .-3m 0 0 0.5 1 ? '?'
O 'O' .6c .3m 0 0 0.26 1 ? '?'

data_sm_isp_SD1006604-niggli_reduced_cell
#Cell Parameters
_cell_length_a					3.35
_cell_length_b					3.35
_cell_length_c					5.8396
_cell_angle_alpha				73.331
_cell_angle_beta				73.331
_cell_angle_gamma				60
_sm_length_ratio_ab				1.000
_sm_length_ratio_bc				0.574
_sm_length_ratio_ca				1.743
_cell_volume 					53.55
_symmetry_space_group_name_H-M	''
_symmetry_Int_Tables_number		?
_cell_formula_units_Z			3

#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?

