data_0-TOPOS_FOXNUB07_hcb
_database_code_CSD                  FOXNUB07
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        hcb
_chemical_name_systematic
;
Guanidinium tetrafluoroborate. 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            J.PHYS.CHEM.B
_citation_year                      2011
_citation_journal_volume            115
_citation_page_first                8755
_citation_special_details
;
File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=CH6N3 Ti=BF4| 
;
loop_
_publ_author_name
'Szafranski M.'
_cell_length_a                      7.40437
_cell_length_b                      7.40437
_cell_length_c                      8.7577
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        415.8119
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'R 3 m'
_symmetry_Int_Tables_number         160
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x+y,y,z
5 x,x-y,z
6 -y,-x,z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x+y,1/3+y,1/3+z
14 1/3-x+y,2/3+y,2/3+z
15 2/3+x,1/3+x-y,1/3+z
16 1/3+x,2/3+x-y,2/3+z
17 2/3-y,1/3-x,1/3+z
18 1/3-y,2/3-x,2/3+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 3 0.66667 0.33333 0.69165 1.0000
Ti1 Ti 3 0.00000 0.00000 0.76760 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 Ti1 4.3263 1 0 0 0 1 1 1 0 v 9
#End of data_0-TOPOS_FOXNUB07_hcb