# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Chalcopyrite'
_chemical_formula_sum 'Cu Fe S2'
 
loop_
_publ_author_name
 'S. R. Hall'
 'J. M. Stewart'
_journal_name_full
;
Acta Crystallographica B
;
_journal_volume 29
_journal_year 1973
_journal_page_first 579
_journal_page_last 585
_publ_Section_title
;
 The Crystal Structure Refinement of Chalcopyrite, CuFeS$_2$
;

_aflow_proto 'ABC2_tI16_122_a_b_d' 
_aflow_params 'a,c/a,x3' 
_aflow_params_values '5.289,1.97069389299,0.2574' 
_aflow_Strukturbericht 'E1_1' 
_aflow_Pearson 'tI16' 

_symmetry_space_group_name_Hall "I -4 2bw"
_symmetry_space_group_name_H-M "I -4 2 d"
_symmetry_Int_Tables_number 122

_cell_length_a    5.28900
_cell_length_b    5.28900
_cell_length_c    10.42300
_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,-y+1/2,-z+1/4
3 -x,y+1/2,-z+1/4
4 -x,-y,z
5 y,x+1/2,z+1/4
6 y,-x,-z
7 -y,x,-z
8 -y,-x+1/2,z+1/4
9 x+1/2,y+1/2,z+1/2
10 x+1/2,-y,-z+3/4
11 -x+1/2,y,-z+3/4
12 -x+1/2,-y+1/2,z+1/2
13 y+1/2,x,z+3/4
14 y+1/2,-x+1/2,-z+1/2
15 -y+1/2,x+1/2,-z+1/2
16 -y+1/2,-x,z+3/4
 
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 a 0.00000 0.00000 0.00000 1.00000
Fe1 Fe   4 b 0.00000 0.00000 0.50000 1.00000
S1  S    8 d 0.25740 0.25000 0.12500 1.00000
