# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'FeOCl'
_chemical_formula_sum 'Cl Fe O'

loop_
_publ_author_name
 'S. M. Kauzlarich'
 'J. L. Stanton'
 'J. Faber'
 'B. A. Averill'
_journal_name_full_name
;
 Journal of the American Chemical Society
;
_journal_volume 108
_journal_year 1986
_journal_page_first 7946
_journal_page_last 7951
_publ_Section_title
;
 Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)$_{1/8.5}$
;

_aflow_title 'FeOCl ($E0_{5}$) Structure'
_aflow_proto 'ABC_oP6_59_a_b_a'
_aflow_params 'a,b/a,c/a,z_{1},z_{2},z_{3}'
_aflow_params_values '3.301,1.14298697364,2.39612238716,0.32961,-0.04795,0.89243'
_aflow_Strukturbericht '$E0_{5}$'
_aflow_Pearson 'oP6'

_symmetry_space_group_name_H-M "P m m n:2"
_symmetry_Int_Tables_number 59
 
_cell_length_a    3.30100
_cell_length_b    3.77300
_cell_length_c    7.90960
_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,-z
3 -x,y+1/2,-z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x+1/2,y,z
7 x,-y+1/2,z
8 x+1/2,y+1/2,-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
Cl1 Cl   2 a 0.25000 0.25000 0.32961  1.00000
O1  O    2 a 0.25000 0.25000 -0.04795 1.00000
Fe1 Fe   2 b 0.25000 0.75000 0.89243  1.00000
