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data_global
_chemical_name 'MnNb3S6'
loop_
_publ_author_name
'Anzenhofer K'
'van den Berg J M'
'Cossee P'
'Helle J N'
_journal_name_full "Journal of Physics and Chemistry of Solids"
_journal_volume 31
_journal_year 1970
_journal_page_first 1057
_journal_page_last 1067
_publ_section_title
;
The crystal structures and magnetic susceptibilities of MnNb3S6, FeNb3S6,
CoNb3S6 and NiNb3S6
;
_chemical_formula_sum 'Mn.98 Nb3 S6'
_cell_length_a 5.782
_cell_length_b 5.782
_cell_length_c 12.629
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 365.642
_symmetry_space_group_name_H-M 'P 63 2 2'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,x-y,1/2-z'
'x-y,x,1/2+z'
'y,x,-z'
'-y,x-y,z'
'-x+y,y,1/2-z'
'-x,-y,1/2+z'
'-x,-x+y,-z'
'-x+y,-x,z'
'-y,-x,1/2-z'
'y,-x+y,1/2+z'
'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn 0.33333 0.66667 0.25000 0.98000
NbII 0.00000 0.00000 0.00000 1.00000
NbI 0.33333 0.66667 0.99940 1.00000
S 0.33299 0.00394 0.37601 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn 0.01435 0.01435 0.00566 0.00718 0.00000 0.00000
NbII 0.00813 0.00813 0.01212 0.00406 0.00000 0.00000
NbI 0.00788 0.00788 0.00646 0.00394 0.00000 0.00000
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