# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Cubanite'
_chemical_formula_sum 'Cu Fe2 S3'

loop_
_publ_author_name
 'T. Szyma{\\'n}ski'
_journal_name_full_name
;
 Zeitschrift f{\"u}r Kristallographie - Crystalline Materials
;
_journal_volume 140
_journal_year 1974
_journal_page_first 218
_journal_page_last 239
_publ_Section_title
;
 A refinement of the structure of cubanite, CuFe$_{2}$S$_{3}$
;

_aflow_title 'Cubanite (CuFe$_{2}$S$_{3}$, $E9_{e}$) Structure'
_aflow_proto 'AB2C3_oP24_62_c_d_cd'
_aflow_params 'a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '6.231,1.78414379714,1.03787514043,0.123,0.0823,0.2579,0.4127,0.1366,0.087,0.5853,0.267,0.0846,-0.088'
_aflow_Strukturbericht '$E9_{e}$'
_aflow_Pearson 'oP24'

_symmetry_space_group_name_H-M "P 21/n 21/m 21/a"
_symmetry_Int_Tables_number 62
 
_cell_length_a    6.23100
_cell_length_b    11.11700
_cell_length_c    6.46700
_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,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-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
Cu1 Cu   4 c 0.12300 0.25000 0.08230  1.00000
S1  S    4 c 0.25790 0.25000 0.41270  1.00000
Fe1 Fe   8 d 0.13660 0.08700 0.58530  1.00000
S2  S    8 d 0.26700 0.08460 -0.08800 1.00000
