data_global
_chemical_name_mineral 'Arsenopyrite'
loop_
_publ_author_name
'Fuess H'
'Kratz T'
'Topel-Schadt J'
'Miehe G'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 179 
_journal_year 1987
_journal_page_first 335
_journal_page_last 346
_publ_section_title
;
 Crystal structure refinement and electron microscopy of arsenopyrite
;
_database_code_amcsd 0010966
_chemical_compound_source 'Hakansboda, Sweden'
_chemical_formula_sum '(Fe.87 Co.13) (As.91 S1.09)'
_cell_length_a 6.5456
_cell_length_b 9.451
_cell_length_c 5.6492
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 89.84
_cell_volume 349.472
_exptl_crystal_density_diffrn      6.058
_symmetry_space_group_name_H-M 'C 1 1 21/d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '1/4+x,1/4+y,1/2-z'
  '3/4+x,3/4+y,1/2-z'
  '1/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe   0.27690   0.00420   0.00350   0.87000
Co   0.27690   0.00420   0.00350   0.13000
As1  -0.00670   0.14250   0.12860   0.69000
S1  -0.00670   0.14250   0.12860   0.31000
S2   0.50810   0.16380   0.13090   0.78000
As2   0.50810   0.16380   0.13090   0.22000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.01260 0.00600 0.00470 0.00060 0.00010 -0.00070
Co 0.01260 0.00600 0.00470 0.00060 0.00010 -0.00070
As1 0.00570 0.00700 0.00380 0.00100 -0.00010 -0.00040
S1 0.00570 0.00700 0.00380 0.00100 -0.00010 -0.00040
S2 0.00570 0.00810 0.00410 0.00080 0.00020 0.00070
As2 0.00570 0.00810 0.00410 0.00080 0.00020 0.00070