# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'FePSe3'
_chemical_formula_sum 'Fe P Se3'

loop_
_publ_author_name
 'W. Klingen'
 'G. Eulenberger'
 'H. Hahn'
_journal_name_full_name
;
 Zeitschrift fur Anorganische und Allgemeine Chemie
;
_journal_volume 401
_journal_year 1973
_journal_page_first 97
_journal_page_last 112
_publ_Section_title
;
 Uber die Kristallstrukturen von Fe$_{2}$P$_{2}$Se$_{6}$ und Fe$_{2}$P$_{2}$S$_{6}$
;

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

_aflow_title 'FePSe$_{3}$ Structure'
_aflow_proto 'ABC3_hR10_146_2a_2a_2b'
_aflow_params 'a,c/a,x_{1},x_{2},x_{3},x_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '6.2648898445,3.16041500397,0.3911,0.7256,0.1132,0.0,0.1454,-0.1886,0.474,0.6151,-0.0128,0.3247'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hR10'

_cell_length_a    6.2648898445
_cell_length_b    6.2648898445
_cell_length_c    19.7996518628
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "R 3 (hexagonal axes)"
_symmetry_Int_Tables_number 146
 
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+1/3,y+2/3,z+2/3
5 -y+1/3,x-y+2/3,z+2/3
6 -x+y+1/3,-x+2/3,z+2/3
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
 
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   3 a 0.00000 0.00000 0.39110 1.00000
Fe2 Fe   3 a 0.00000 0.00000 0.72560 1.00000
P1  P    3 a 0.00000 0.00000 0.11320 1.00000
P2  P    3 a 0.00000 0.00000 0.00000 1.00000
Se1 Se   9 b 0.00180 0.33220 0.14360 1.00000
Se2 Se   9 b 0.30610 0.32180 0.30900 1.00000
