data_global
_chemical_name_mineral 'Arsenopyrite'
loop_
_publ_author_name
'Bindi L'
'Moelo Y'
'Leone P'
'Suchaud M'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 50 
_journal_year 2012
_journal_page_first 471
_journal_page_last 479
_publ_section_title
;
 Stoichiometric arsenopyrite, FeAsS, from La Roche-Balue Quarry,
 Loire-Atlantique, France: Crystal structure and Mossbauer study
;
_database_code_amcsd 0019195
_chemical_compound_source 'La Roche-Balue Quarry, Loire-Atlantique, France'
_chemical_formula_sum 'Fe As S'
_cell_length_a 5.7612
_cell_length_b 5.6841
_cell_length_c 5.7674
_cell_angle_alpha 90
_cell_angle_beta 111.721
_cell_angle_gamma 90
_cell_volume 175.456
_exptl_crystal_density_diffrn      6.164
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.28353  -0.00643   0.29429   0.01550
As   0.14746   0.13055   0.86937   0.01590
S   0.65510   0.13110   0.32110   0.01880
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 0.01550 0.01520 0.01590 0.00040 0.00590 0.00030
As 0.01580 0.01580 0.01620 0.00020 0.00600 -0.00020
S 0.01770 0.01880 0.02010 -0.00040 0.00720 0.00010