data_global
_chemical_name_mineral 'Bariopharmacosiderite'
loop_
_publ_author_name
'Hager S L'
'Leverett P'
'Williams P A'
'Mills S J'
'Hibbs D E'
'Raudsepp M'
'Kampf A R'
'Birch W D'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 48 
_journal_year 2010
_journal_page_first 1477
_journal_page_last 1485
_publ_section_title
;
 The single-crystal X-ray structures of bariopharmacosiderite-C,
 bariopharmacosiderite-Q and natropharmacosiderite
 Note: sample Bariopharmacosiderite-C
;
_database_code_amcsd 0020842
_chemical_compound_source 'Robinson's Reef, Clunes, Victoria, Australia'
_chemical_formula_sum 'Ba.468 K.039 Na.021 (Fe3.96 Al.04) O18.52 (As2.16 P.84) H9.04'
_cell_length_a 7.942
_cell_length_b 7.942
_cell_length_c 7.942
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 500.945
_exptl_crystal_density_diffrn      2.591
_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
BaBa   0.00000   0.50000   0.50000   0.15600   0.01600
KBa   0.00000   0.50000   0.50000   0.01300   0.01600
NaBa   0.00000   0.50000   0.50000   0.00700   0.01600
FeFe   0.14310   0.14310   0.14310   0.99000   0.01600
AlFe   0.14310   0.14310   0.14310   0.01000   0.01600
O-h2   0.88800   0.88800   0.88800   1.00000   0.01000
AsAs   0.50000   0.00000   0.00000   0.72000   0.01900
PAs   0.50000   0.00000   0.00000   0.28000   0.01900
O1   0.12400   0.38700   0.12400   1.00000   0.03100
H   0.83100   0.83100   0.83100   1.00000   0.01400
Wat1   0.68800   0.68800   0.68800   0.18000   0.03000
Wat2   0.19800   0.50000   0.50000   0.30000   0.03000
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
FeFe 0.01600 0.01600 0.01600 -0.00180 -0.00180 -0.00180
AlFe 0.01600 0.01600 0.01600 -0.00180 -0.00180 -0.00180
O-h2 0.01000 0.01000 0.01000 0.00000 0.00000 0.00000
AsAs 0.00800 0.02500 0.02500 0.00000 0.00000 0.00000
PAs 0.00800 0.02500 0.02500 0.00000 0.00000 0.00000
O1 0.02900 0.03600 0.03600 0.00300 0.00300 0.00500