# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ta2Se8I'
_chemical_formula_sum 'I Se8 Ta2'

loop_
_publ_author_name
 'P. Gressier'
 'A. Meerschaut'
 'L. Guemas'
 'J. Rouxel'
 'P. Monceau'
_journal_name_full_name
;
 Journal of Solid State Chemistry
;
_journal_volume 51
_journal_year 1984
_journal_page_first 141
_journal_page_last 151
_publ_Section_title
;
 Characterization of the new series of quasi one-dimensional compounds ($MX_{4}$)$_{n}Y$ ($M$ = Nb, Ta; $X$ = S, Se; $Y$ = Br, I)
;

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

_aflow_title 'Ta$_{2}$Se$_{8}$I Structure'
_aflow_proto 'AB8C2_tI44_97_e_2k_cd'
_aflow_params 'a,c/a,z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '9.5317026755,1.33879580768,0.1553,0.0449,0.284,0.3693,0.312,0.1212,0.1191'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tI44'

_cell_length_a    9.5317026755
_cell_length_b    9.5317026755
_cell_length_c    12.7610035820
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "I 4 2 2"
_symmetry_Int_Tables_number 97
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 -y,-x,-z
6 -y,x,z
7 y,-x,z
8 y,x,-z
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y+1/2,-z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 -x+1/2,-y+1/2,z+1/2
13 -y+1/2,-x+1/2,-z+1/2
14 -y+1/2,x+1/2,z+1/2
15 y+1/2,-x+1/2,z+1/2
16 y+1/2,x+1/2,-z+1/2
 
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
Ta1 Ta   4 c 0.00000 0.50000 0.00000 1.00000
Ta2 Ta   4 d 0.00000 0.50000 0.25000 1.00000
I1  I    4 e 0.00000 0.00000 0.15530 1.00000
Se1 Se  16 k 0.04490 0.28400 0.36930 1.00000
Se2 Se  16 k 0.31200 0.12120 0.11910 1.00000
