data_global
_amcsd_formula_title 'FeSO4'
loop_
_publ_author_name
'Weil M'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 63 
_journal_year 2007
_journal_page_first i192
_journal_page_last i192
_publ_section_title
;
 The high-temperature beta modification of iron(II) sulfate
;
_database_code_amcsd 0010479
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe S O4'
_cell_length_a 8.7042
_cell_length_b 6.8013
_cell_length_c 4.7868
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 283.378
_exptl_crystal_density_diffrn      3.561
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_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
_atom_site_U_iso_or_equiv
Fe   0.00000   0.00000   0.00000   0.00895
S   0.32185   0.25000   0.02339   0.00617
O1   0.37412   0.07077   0.16234   0.01162
O2   0.15045   0.25000   0.03136   0.00953
O3   0.37783   0.25000   0.73194   0.01058
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 0.00881 0.00821 0.00984 -0.00098 0.00274 -0.00160
S 0.00547 0.00710 0.00596 0.00000 -0.00039 0.00000
O1 0.01310 0.01013 0.01163 0.00265 -0.00303 0.00258
O2 0.00560 0.00890 0.01410 0.00000 0.00039 0.00000
O3 0.01240 0.01190 0.00750 0.00000 0.00270 0.00000