data_global
_chemical_name_mineral 'Pharmacosiderite'
loop_
_publ_author_name
'Buerger M J'
'Dollase W A'
'Garaycochea-Wittke I'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 125 
_journal_year 1967
_journal_page_first 92
_journal_page_last 108
_publ_section_title
;
 The structure and composition of the mineral pharmacosiderite
 Note: the K atom could not be located
;
_database_code_amcsd 0010644
_chemical_compound_source 'Cornwall, England'
_chemical_formula_sum 'Fe4 As3 O21 H10'
_cell_length_a 7.9816
_cell_length_b 7.9816
_cell_length_c 7.9816
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 508.475
_exptl_crystal_density_diffrn      2.594
_symmetry_space_group_name_H-M 'P -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,x,-y'
  '-y,z,-x'
  '-x,y,-z'
  'x,-z,-y'
  'z,-y,-x'
  'y,-x,-z'
  'x,z,y'
  'z,y,x'
  'y,x,z'
  '-z,-x,y'
  '-y,-z,x'
  '-x,-y,z'
  'z,-x,-y'
  'y,-z,-x'
  'x,-y,-z'
  '-x,z,-y'
  '-z,y,-x'
  '-y,x,-z'
  '-x,-z,y'
  '-z,-y,x'
  '-y,-x,z'
  'z,x,y'
  'y,z,x'
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
Fe   0.14260   0.14260   0.14260   1.00000   0.01393
As   0.50000   0.00000   0.00000   1.00000   0.01900
O1   0.12230   0.12230   0.37870   1.00000   0.02280
O2   0.88470   0.88470   0.88470   1.00000   0.01520
Wat3   0.06800   0.50000   0.50000   0.50000   0.04179
Wat4   0.69400   0.69400   0.69400   0.50000   0.03166