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: Natural As-marcasite
;
_database_code_amcsd 0012727
_chemical_compound_source 'Dul CSA mine, North Bohemian Basin, Czech Republic'
_chemical_formula_sum 'Fe (S1.6 As.4)'
_cell_length_a 4.449
_cell_length_b 5.432
_cell_length_c 3.391
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 81.950
_exptl_crystal_density_diffrn      5.557
_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
_atom_site_occupancy
Fe   0.00000   0.00000   0.00000   1.00000
S   0.20200   0.38000   0.00000   0.80000
As   0.20200   0.38000   0.00000   0.20000
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 0.03159 0.02780 0.02528 0.00000 0.00000 0.00000
S 0.02146 0.02392 0.02406 0.00000 0.00000 0.00000
As 0.02146 0.02392 0.02406 0.00000 0.00000 0.00000