data_global
_chemical_name_mineral 'Bariopharmacoalumite'
loop_
_publ_author_name
'Mills S J'
'Rumsey M S'
'Favreau G'
'Spratt J'
'Raudsepp M'
'Dini M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 75 
_journal_year 2011
_journal_page_first 135
_journal_page_last 144
_publ_section_title
;
 Bariopharmacoalumite, a new mineral species from Cap Garonne, France and Mina Grande, Chile
;
_database_code_amcsd 0018374
_chemical_compound_source 'Cap Garonne, France'
_chemical_formula_sum 'As3 (Al3.12 Fe.88) O18.9 H4 Ba.51'
_cell_length_a 7.772
_cell_length_b 7.772
_cell_length_c 7.772
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 469.460
_exptl_crystal_density_diffrn      2.598
_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
As1   0.50000   0.00000   0.00000   1.00000   0.03150
Al1   0.14210   0.14210   0.14210   0.78000   0.02800
Fe1   0.14210   0.14210   0.14210   0.22000   0.02800
O1   0.12590   0.38090   0.12590   1.00000   0.03800
O2   0.88810   0.88810   0.88810   1.00000   0.02600
H2   0.82900   0.82900   0.82900   1.00000   0.03100
Ba1   0.00000   0.50000   0.50000   0.17000   0.04900
O3   0.50000   0.12000   0.50000   0.19000   0.01700
O4   0.68600   0.68600   0.68600   0.44000   0.05100
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
As1 0.02580 0.03440 0.03440 0.00000 0.00000 0.00000
Al1 0.02800 0.02800 0.02800 -0.00390 -0.00390 -0.00390
Fe1 0.02800 0.02800 0.02800 -0.00390 -0.00390 -0.00390
O1 0.03600 0.03600 0.04300 -0.00400 0.00400 0.00400