data_9000065
_chemical_name 'Cubanite'
loop_
_publ_author_name
'Azaroff L V'
'Buerger M J'
_journal_name_full "American Mineralogist"
_journal_volume 40
_journal_year 1955
_journal_page_first 213
_journal_page_last 225
_publ_section_title
;
 Refinement of the structure of cubanite, CuFe2S3
;
_chemical_formula_sum 'Fe2 Cu S3'
_cell_length_a 6.46
_cell_length_b 11.12
_cell_length_c 6.23
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 447.533
_symmetry_space_group_name_H-M 'P c m n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe   0.08750   0.08800   0.13400
Cu   0.58300   0.25000   0.12700
S1   0.91300   0.25000   0.26250
S2   0.41300   0.08350   0.27400