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##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.
https://www.paulingfile.com
Unique LPF ID Number SD1301376
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
"4Hb-TaS2 (TaS2 lt hex2) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1301376).
;

_publ_section_references
;DiSalvo F.J., Bagley B.G., Voorhoeve J.M., Waszczak J.V.: Preparation and properties of a new polytype of tantalum disulfide (4Hb-TaS2

. Journal of Physics and Chemistry of Solids 34 (1973) 1357-1362.
;

#Phase classification
_sm_phase_labels 'TaS2 lt hex2'
_chemical_name_mineral ''
_sm_chemical_compound_class 'sulfide'
_sm_phase_prototype 'TaSe2 '
_sm_pearson_symbol 'hP12'
_symmetry_Int_Tables_number 194
_sm_sample_details
;chemical analysis; composition confirmed,
single crystal (determination of cell parameters)
;
_sm_measurement_details
;precession photographs (determination of cell parameters),
X-rays (determination of cell parameters)
;
_sm_interpretation_details
;cell parameters determined and structure type assigned
;

data_sm_isp_SD1301376-standardized_unitcell
#Cell Parameters
_cell_length_a 3.332
_cell_length_b 3.332
_cell_length_c 23.62
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.141
_sm_length_ratio_ca 7.089
_cell_volume 227.1
_symmetry_space_group_name_H-M 'P63/mmc'
_symmetry_Int_Tables_number 194
_cell_formula_units_Z 4
_sm_cell_transformation
;No transformation from published to standardized cell parameters necessary.
;

#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
S1 'S' .4f .3m. 0.333333333333333 0.666666666666667 0.184 1 ? '?'
S2 'S' .4f .3m. 0.333333333333333 0.666666666666667 0.565 1 ? '?'
Ta1 'Ta' .2b .-6m2 0 0 0.25 1 ? '?'
Ta2 'Ta' .2a .-3m. 0 0 0 1 ? '?'

_sm_atom_site_transformation
;No transformation from published to standardized cell parameters necessary.
Atom coordinates assigned by editor.
;

data_sm_isp_SD1301376-published_cell
#Cell Parameters
_cell_length_a 3.332
_cell_length_b 3.332
_cell_length_c 23.62
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.141
_sm_length_ratio_ca 7.089
_cell_volume 227.1
_symmetry_space_group_name_H-M 'P63/mmc'
_symmetry_Int_Tables_number 194
_cell_formula_units_Z 4

#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
? ? ? ? ? ? ? ? ? ?

data_sm_isp_SD1301376-niggli_reduced_cell
#Cell Parameters
_cell_length_a 3.332
_cell_length_b 3.332
_cell_length_c 23.62
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.141
_sm_length_ratio_ca 7.089
_cell_volume 227.1
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 4

#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
? ? ? ? ? ? ? ? ? ?

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19樓: Originally posted by wangyikeco at 2022-09-25 00:19:27
##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 ...

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