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-Q
;
_database_code_amcsd 0020841
_chemical_compound_source 'Sunny Corner mine, Sunny Corner, New South Wales, Australia'
_chemical_formula_sum 'Ba.5 Fe4 O22.16 As3 H16.32'
_cell_length_a 7.947
_cell_length_b 7.947
_cell_length_c 8.049
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 508.333
_exptl_crystal_density_diffrn      2.900
_symmetry_space_group_name_H-M 'P -4 2 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,-x,-z'
  '-x,y,-z'
  '-x,-y,z'
  'y,x,z'
  '-y,x,-z'
  'x,-y,-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   0.50000   0.50000   0.00000   0.50000   0.03300
Fe   0.14220   0.14220   0.14370   1.00000   0.00780
O-h2   0.88580   0.88580   0.88680   1.00000   0.01100
As1   0.00000   0.00000   0.50000   1.00000   0.01120
As2   0.50000   0.00000   0.00000   1.00000   0.01480
O1A   0.12480   0.12480   0.38300   1.00000   0.01600
O1B   0.12520   0.38550   0.12140   1.00000   0.01200
H   0.82800   0.82800   0.82100   1.00000   0.02000
Wat1A   0.33300   0.33300   0.74000   0.50000   0.01700
Wat1B   0.32600   0.25500   0.67300   0.14500   0.01500
Wat2A   0.50000   0.00000   0.50000   0.70000   0.02000
Wat2B   0.16000   0.50000   0.50000   0.30000   0.02200
Wat2C   0.50000   0.50000   0.12900   0.20000   0.01600
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 0.03300 0.03300 0.03300 0.00000 0.00000 0.00000
Fe 0.00640 0.00640 0.01100 -0.00040 -0.00040 -0.00040
O-h2 0.01400 0.01400 0.00700 -0.00100 -0.00100 -0.00100
As1 0.01100 0.01100 0.01200 0.00000 0.00000 0.00000
As2 0.00770 0.01900 0.01750 0.00000 0.00000 0.00000
O1A 0.01600 0.01600 0.01500 -0.00200 0.00000 0.00000
O1B 0.01400 0.00400 0.01600 -0.00200 -0.00400 0.00200