# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Marcasite'
_chemical_formula_sum 'Fe S2'
 
loop_
_publ_author_name
 'Milan Rieder'
 'John C. Crelling'
 'Ond\v{r}ej \v{S}ustai'
 'Milan Dr\'{a}bek'
 'Zden\v{e}k Weiss'
 'Mariana Klementov\'{a,'
_journal_name_full
;
International Journal of Coal Geology
;
_journal_volume 71
_journal_year 2007
_journal_page_first 115
_journal_page_last 121
_publ_Section_title
;
 Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic
;

# Found in  AMS Database

_aflow_proto 'AB2_oP6_58_a_g' 
_aflow_params 'a,b/a,c/a,x2,y2' 
_aflow_params_values '4.4446,1.22049228277,0.761913333033,0.2004,0.3787' 
_aflow_Strukturbericht 'C18' 
_aflow_Pearson 'oP6' 

_symmetry_space_group_name_Hall "-P 2 2n"
_symmetry_space_group_name_H-M "P n n m"
_symmetry_Int_Tables_number 58

_cell_length_a    4.44460
_cell_length_b    5.42460
_cell_length_c    3.38640
_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+1/2,-y+1/2,-z+1/2
3 -x+1/2,y+1/2,-z+1/2
4 -x,-y,z
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 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
Fe1 Fe   2 a 0.00000 0.00000 0.00000 1.00000
S1  S    4 g 0.20040 0.37870 0.00000 1.00000 
