# CIF file# This file was generated by FINDSYM
# Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ta3S2'
_chemical_formula_sum 'S2 Ta3'

loop_
_publ_author_name
 'S. J. Kim'
 'K. S. Nanjundaswamy'
 'T. Hughbanks'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 30
_journal_year 1991
_journal_page_first 159
_journal_page_last 164
_publ_Section_title
;
 Single-crystal structure of tantalum sulfide (Ta$_{3}$S$_{2}$). Structure and bonding in the Ta$_{6}$Sn ($n$ = 1, 3, 4, 5?) pentagonal-antiprismatic chain compounds
;

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

_aflow_title 'Ta$_{3}$S$_{2}$ Structure'
_aflow_proto 'A2B3_oC40_39_2d_2c2d'
_aflow_params 'a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '7.47831,2.30292940517,0.749515599113,0.3449,0.5,0.0058,0.7654,0.173,0.5398,0.3889,0.5843,0.6154,0.3917,0.28104,0.16619,0.0206,0.10455,0.6073,0.0144'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oC40'

_symmetry_space_group_name_H-M "A b m 2"
_symmetry_Int_Tables_number 39

_cell_length_a    7.47831
_cell_length_b    17.22202
_cell_length_c    5.60511
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,z+1/2
4 -x,y,z+1/2
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x,-y+1/2,z
8 -x,y+1/2,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
Ta1 Ta  4 c 0.34490 0.25000 0.50000 1.00000
Ta2 Ta  4 c 0.00580 0.25000 0.76540 1.00000
S1  S   8 d 0.17300 0.53980 0.38890 1.00000
S2  S   8 d 0.58430 0.61540 0.39170 1.00000
Ta3 Ta  8 d 0.28104 0.16619 0.02060 1.00000
Ta4 Ta  8 d 0.10455 0.60730 0.01440 1.00000
