data_global
_chemical_name_mineral 'Achavalite'
loop_
_publ_author_name
'Franz E D'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1972 
_journal_year 1972
_journal_page_first 276
_journal_page_last 280
_publ_section_title
;
 Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) -
 Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe)
;
_database_code_amcsd 0019172
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe (Se.5 S.5)'
_cell_length_a 3.521
_cell_length_b 3.521
_cell_length_c 5.901
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 63.356
_exptl_crystal_density_diffrn      5.837
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe   0.00000   0.00000   0.00000   1.00000
Se   0.33333   0.66667   0.25000   0.50000
S   0.33333   0.66667   0.25000   0.50000