data_global
_chemical_name_mineral 'Springcreekite'
loop_
_publ_author_name
'Kolitsch U'
'Taylor M R'
'Fallon G D'
'Pring A'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1999 
_journal_year 1999
_journal_page_first 529
_journal_page_last 544
_publ_section_title
;
 Springcreekite, BaV(3+)3(PO4)2(OH,H2O)6, a new member of the crandallite group,
 from the Spring Creek mine, South Australia: the first natural V(3+)-member of
 the alunite family and its crystal structure
;
_database_code_amcsd 0014903
_chemical_compound_source 'Spring Creek mine, South Australia'
_chemical_formula_sum 'Ba (V1.71 Fe1.29) P2 O13.94 F.06 H7.74'
_cell_length_a 7.2430
_cell_length_b 7.2430
_cell_length_c 17.38539
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 789.863
_exptl_crystal_density_diffrn      3.724
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba   0.00000   0.00000   0.00000   1.00000
V   0.50000   0.00000   0.50000   0.57000
Fe   0.50000   0.00000   0.50000   0.43000
P   0.00000   0.00000   0.30500   1.00000
O1   0.00000   0.00000   0.60560   1.00000
O2   0.21732   0.78268   0.94279   1.00000
O-H3   0.12715   0.87285   0.13528   0.69000
Wat3   0.12715   0.87285   0.13528   0.30000
F3   0.12715   0.87285   0.13528   0.01000
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 0.01130 0.01130 0.00600 0.00000 0.00000 0.00570
V 0.01250 0.00780 0.00880 -0.00084 -0.00042 0.00620
Fe 0.01250 0.00780 0.00880 -0.00084 -0.00042 0.00620
P 0.00670 0.00670 0.00770 0.00000 0.00000 0.00330
O1 0.01280 0.01280 0.00790 0.00000 0.00000 0.00640
O2 0.01120 0.01120 0.00900 -0.00020 0.00020 0.00730
O-H3 0.00770 0.00770 0.01250 0.00050 -0.00050 0.00170
Wat3 0.00770 0.00770 0.01250 0.00050 -0.00050 0.00170
F3 0.00770 0.00770 0.01250 0.00050 -0.00050 0.00170