# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Fe3Te3Tl'
_chemical_formula_sum 'Fe3 Te3 Tl'

loop_
_publ_author_name
 'K. Klepp'
 'H. Boller'
_journal_name_full_name
;
 Acta Crystallographica Section A: Foundations and Advances
;
_journal_volume 34
_journal_year 1978
_journal_page_first S160
_journal_page_last S161
_publ_Section_title
;
 Crystal Structures of Thallium-Iron Chalcogenides
;

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

_aflow_title 'Fe$_{3}$Te$_{3}$Tl Structure'
_aflow_proto 'A3B3C_hP14_176_h_h_c'
_aflow_params 'a,c/a,x_{2},y_{2},x_{3},y_{3}'
_aflow_params_values '9.3500327107,0.451336898402,0.1493,0.1701,0.357,0.0462'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP14'

_cell_length_a    9.3500327107
_cell_length_b    9.3500327107
_cell_length_c    4.2200147636
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 63/m"
_symmetry_Int_Tables_number 176
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 -y,x-y,z
4 -x,-y,z+1/2
5 -x+y,-x,z
6 y,-x+y,z+1/2
7 -x,-y,-z
8 -x+y,-x,-z+1/2
9 y,-x+y,-z
10 x,y,-z+1/2
11 x-y,x,-z
12 -y,x-y,-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
Tl1 Tl   2 c 0.33333 0.66667 0.25000 1.00000
Fe1 Fe   6 h 0.14930 0.17010 0.25000 1.00000
Te1 Te   6 h 0.35700 0.04620 0.25000 1.00000
