# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'FeS'
_chemical_formula_sum 'Fe S'

loop_
_publ_author_name
 'N. Morimoto'
 'H. Nakazawa'
 'K. Nishigucmi'
 'M. Tokonami'
_journal_name_full_name
;
 Science
;
_journal_volume 168
_journal_year 1970
_journal_page_first 964
_journal_page_last 966
_publ_Section_title
;
 Pyrrhotites: Stoichiometric Compounds with Composition Fe$_{n-1}$S$_{n}$ ($n ≥ 8$)
;

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

_aflow_title 'Troilite (FeS) Structure'
_aflow_proto 'AB_hP24_190_i_afh'
_aflow_params 'a,c/a,z_{2},x_{3},y_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '5.9699820408,1.96984924623,0.52,0.6683,0.6653,0.3786,0.3233,0.623'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP24'

_cell_length_a    5.9699820408
_cell_length_b    5.9699820408
_cell_length_c    11.7599646231
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P -6 2 c"
_symmetry_Int_Tables_number 190
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 y,x,-z
6 -x,-x+y,-z
7 -x+y,-x,-z+1/2
8 x,y,-z+1/2
9 -y,x-y,-z+1/2
10 -x,-x+y,z+1/2
11 x-y,-y,z+1/2
12 y,x,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
S1  S    2 a 0.00000 0.00000 0.00000 1.00000
S2  S    4 f 0.33333 0.66667 0.52000 1.00000
S3  S    6 h 0.66830 0.66530 0.25000 1.00000
Fe1 Fe  12 i 0.37860 0.32330 0.62300 1.00000
