data_global
_chemical_name_mineral 'Pharmacosiderite'
loop_
_publ_author_name
'Mills S J'
'Hager S L'
'Leverett P'
'Williams P A'
'Raudsepp M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 74 
_journal_year 2010
_journal_page_first 487
_journal_page_last 492
_publ_section_title
;
 The structure of H3O+ - exchanged pharmacosiderite
;
_database_code_amcsd 0014604
_chemical_compound_source 'Cornwall, England'
_chemical_formula_sum 'Fe4 As3 O21'
_cell_length_a 7.980
_cell_length_b 7.980
_cell_length_c 7.980
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 508.170
_exptl_crystal_density_diffrn      2.562
_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   0.14290   0.14290   0.14290   1.00000   0.01500
As   0.50000   0.00000   0.00000   1.00000   0.02300
O1   0.12300   0.12300   0.38290   1.00000   0.02500
O2   0.88680   0.88680   0.88680   1.00000   0.01300
O3   0.50000   0.06900   0.50000   0.50000   0.05700
O4   0.69400   0.69400   0.69400   0.50000   0.04800
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 0.01500 0.01500 0.01500 -0.00200 -0.00200 -0.00200
As 0.01200 0.02900 0.02900 0.00000 0.00000 0.00000