# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'NaFeS2'
_chemical_formula_sum 'Fe Na S2'

loop_
_publ_author_name
 'H. Boller'
 'H. Blaha'
_journal_name_full_name
;
 Monatshefte f{\"u}r Chemie - Chemical Monthly
;
_journal_volume 114
_journal_year 1983
_journal_page_first 145
_journal_page_last 154
_publ_Section_title
;
 Zur Kenntnis des Natriumthioferrates (III)
;

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

_aflow_title 'NaFeS$_{2}$ Structure'
_aflow_proto 'ABC2_oI16_23_ab_i_k'
_aflow_params 'a,b/a,c/a,z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '5.3999384419,1.15740740741,2.00555555555,0.28,0.25,0.2,0.115'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oI16'

_cell_length_a    5.3999384419
_cell_length_b    6.2499287522
_cell_length_c    10.8298765418
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "I 2 2 2"
_symmetry_Int_Tables_number 23
 
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 x+1/2,y+1/2,z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 -x+1/2,-y+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
Fe1 Fe   2 a 0.00000 0.00000 0.00000 1.00000
Fe2 Fe   2 b 0.50000 0.00000 0.00000 1.00000
Na1 Na   4 i 0.00000 0.00000 0.28000 1.00000
S1  S    8 k 0.25000 0.20000 0.11500 1.00000
