data_global
_chemical_name_mineral 'Dussertite'
loop_
_publ_author_name
'Kolitsch U'
'Slade P G'
'Tiekink E R T'
'Pring A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 63 
_journal_year 1999
_journal_page_first 17
_journal_page_last 26
_publ_section_title
;
 The structure of antimonian dussertite
 and the role of antimony in oxysalt minerals
;
_database_code_amcsd 0014536
_chemical_compound_source 'Clara mine, Black Forest, Germany'
_chemical_formula_sum 'Ba (Fe2.52 Sb.48) As2 O14 H7'
_cell_length_a 7.410
_cell_length_b 7.410
_cell_length_c 17.4840
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 831.396
_exptl_crystal_density_diffrn      4.299
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba   0.00000   0.00000   0.00000   1.00000   0.01550
Fe   0.50000   0.00000   0.50000   0.84000   0.01360
Sb   0.50000   0.00000   0.50000   0.16000   0.01360
As   0.00000   0.00000   0.31047   1.00000   0.01270
O1   0.00000   0.00000   0.59290   0.50000   0.01800
O-H1   0.00000   0.00000   0.59290   0.50000   0.01800
O2   0.20990   0.79010  -0.05540   1.00000   0.01450
O-H3   0.12600   0.87400   0.13660   1.00000   0.01310
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
Ba 0.01480 0.01480 0.01710 0.00740 0.00000 0.00000
Fe 0.01240 0.00940 0.01840 0.00470 0.00030 0.00060
Sb 0.01240 0.00940 0.01840 0.00470 0.00030 0.00060
As 0.01010 0.01010 0.01790 0.00510 0.00000 0.00000