data_0-TOPOS_WASXIY_hcp;12/3/h1
_database_code_CSD                  WASXIY
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        hcp;12/3/h1
_chemical_name_systematic
;
hexakis(\m~2~-Oxo)-tris(bis(2-aminoethyl)amine)-pentaoxo-di-vanadium(
v)-tri-vanadium(iv). 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            EUR.J.INORG.CHEM.
_citation_year                      2005
_citation_page_first                3104
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C12H39N9O11V5| 
;
loop_
_publ_author_name
'Ming-Lai FU'
'Guo-Cong GUO'
'A-Qing WU'
'Bin LIU'
'Li-Zhen CAI'
'Jin-Shun HUANG'
_cell_length_a                      18.8426
_cell_length_b                      18.8426
_cell_length_c                      13.0627
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        4016.477
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 63'
_symmetry_Int_Tables_number         173
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -y,x-y,z
4 -x+y,-x,z
5 x-y,x,1/2+z
6 y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc 6 0.99872 0.33360 0.56272 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
Sc1 Sc1 10.8955 1 0 0 0 3 2 0 0 v 6
Sc1 Sc1 9.0732 1 0 0 0 5 0 -1 0 v 6
Sc1 Sc1 9.0732 1 0 0 0 5 0 -1 -1 v 6
Sc1 Sc1 10.8325 1 0 0 0 4 1 1 0 v 6
Sc1 Sc1 9.0377 1 0 0 0 2 2 1 0 v 6
Sc1 Sc1 10.9085 1 0 0 0 3 1 -1 0 v 6
#End of data_0-TOPOS_WASXIY_hcp;12/3/h1