data_global
_chemical_name_mineral 'Marcasite'
loop_
_publ_author_name
'Rieder M'
'Crelling J C'
'Sustai O'
'Drabek M'
'Weiss Z'
'Klementova M'
_journal_name_full 'International Journal of Coal Geology'
_journal_volume 71
_journal_year 2007
_journal_page_first 115
_journal_page_last 121
_publ_section_title
;
 Arsenic in iron disulfides in a brown coal from the North Bohemian Basin,
 Czech Republic
 Sample: As-free marcasite
;
_database_code_amcsd 12726
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe S2'
_cell_length_a 4.4446
_cell_length_b 5.4246
_cell_length_c 3.3864
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 81.647
_exptl_crystal_density_diffrn  4.88
_symmetry_space_group_name_H-M 'P n n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe   0.0  0.0  0.0
S   0.2004  0.3787  0.0
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   0.02112  0.02072  0.02126  0.0  0.0  0.0
S   0.01801  0.01655  0.02022  0.0  0.0  0.0