data_global
_chemical_name_mineral 'Creedite'
loop_
_publ_author_name
'Giuseppetti G'
'Tadini C'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1983 
_journal_year 1983
_journal_page_first 69
_journal_page_last 78
_publ_section_title
;
 Structural analysis and refinement of Bolivian creedite, Ca3Al2F8(OH)2(SO4)*2(H2O):
 The role of the hydrogen atoms
;
_database_code_amcsd 0014772
_chemical_compound_source 'Tin mines of the Catavi (Llallagua) zone, Bolivia'
_chemical_formula_sum 'Ca3 Al2 F8 O8 H6 S'
_cell_length_a 13.936
_cell_length_b 8.606
_cell_length_c 9.985
_cell_angle_alpha 90
_cell_angle_beta 94.39
_cell_angle_gamma 90
_cell_volume 1194.020
_exptl_crystal_density_diffrn      2.739
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.24720   0.21820   0.19270   0.00849
Ca2   0.00000   0.02690   0.25000   0.00988
Al   0.29830   0.39970   0.48760   0.00684
F1   0.14070   0.11850   0.34680   0.01191
F2   0.40890   0.45400   0.42520   0.01558
F3   0.26500   0.40160   0.02390   0.01153
F4   0.23610   0.44040   0.32130   0.01229
O-h   0.30820   0.18990   0.43790   0.00849
H   0.35500   0.15400   0.43400   0.01773
S   0.00000   0.65730   0.25000   0.00925
O1   0.42160   0.26100   0.19260   0.01330
O2   0.46660   0.06070   0.35780   0.01786
Ow   0.07160   0.25790   0.11670   0.01621
Hw1   0.06400   0.24600   0.03800   0.04179
Hw2   0.05400   0.34900   0.12800   0.03926
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
Ca1 0.01076 0.00750 0.00703 -0.00121 0.00140 -0.00043
Ca2 0.00685 0.00976 0.01306 0.00000 0.00140 0.00000
Al 0.00880 0.00563 0.00653 -0.00121 0.00070 0.00000
F1 0.01174 0.01501 0.00904 -0.00303 -0.00140 0.00087
F2 0.01467 0.01538 0.01808 -0.00545 0.00841 -0.00130
F3 0.01761 0.00675 0.01004 -0.00121 0.00140 0.00130
F4 0.01858 0.00938 0.00803 0.00061 -0.00140 0.00000
O-h 0.00685 0.00713 0.01255 0.00121 0.00350 0.00000
S 0.00783 0.00788 0.01255 0.00000 0.00210 0.00000
O1 0.00978 0.01276 0.01707 0.00182 -0.00070 0.00174
O2 0.01761 0.01426 0.02310 0.00182 0.00981 0.00694
Ow 0.02152 0.01201 0.01506 0.00363 -0.00070 0.00043