# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Nb7Ru6B8'
_chemical_formula_sum 'B8 Nb7 Ru6'

loop_
_publ_author_name
 'Q. Zheng'
 'M. Kohout'
 'R. Gumeniuk'
 'N. Abramchuk'
 'H. Borrmann'
 'Y. Prots'
 'U. Burkhardt'
 'W. Schnelle'
 'L. Akselrud'
 'H. Gu'
 'A. {Leithe-Jasper}'
 'Y. Grin'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 51
_journal_year 2012
_journal_page_first 7472
_journal_page_last 7483
_publ_Section_title
;
 TM$_{7}$ TM\'$_{6}$B$_{8}$ (TM = Ta, Nb; TM\' = Ru, Rh, Ir): New Compounds with [B$_{6}$] Ring Polyanions
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'Nb$_{7}$Ru$_{6}$B$_{8}$ Structure'
_aflow_proto 'A8B7C6_hP21_175_ck_aj_k'
_aflow_params 'a,c/a,x_{3},y_{3},x_{4},y_{4},x_{5},y_{5}'
_aflow_params_values '9.5057625379,0.329093950194,0.36335,0.08627,0.0661,0.221,0.15405,0.51373'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP21'

_cell_length_a    9.5057625379
_cell_length_b    9.5057625379
_cell_length_c    3.1282889432
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 6/m"
_symmetry_Int_Tables_number 175
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z
3 -y,x-y,z
4 -x,-y,z
5 -x+y,-x,z
6 y,-x+y,z
7 -x,-y,-z
8 -x+y,-x,-z
9 y,-x+y,-z
10 x,y,-z
11 x-y,x,-z
12 -y,x-y,-z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb1 Nb   1 a 0.00000 0.00000 0.00000 1.00000
B1  B    2 c 0.33333 0.66667 0.00000 1.00000
Nb2 Nb   6 j 0.36335 0.08627 0.00000 1.00000
B2  B    6 k 0.06610 0.22100 0.50000 1.00000
Ru1 Ru   6 k 0.15405 0.51373 0.50000 1.00000
