data_global
_chemical_name_mineral 'Ferricopiapite'
loop_
_publ_author_name
'Fanfani L'
'Nunzi A'
'Zanazzi P F'
'Zanzari A R'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 314
_journal_page_last 322
_publ_section_title
;
 The copiapite problem: The crystal structure of a ferrian copiapite
;
_database_code_amcsd 315
_chemical_formula_sum 'Fe4.69 S6 O46 H42'
_cell_length_a 7.39
_cell_length_b 18.213
_cell_length_c 7.29
_cell_angle_alpha 93.67
_cell_angle_beta 102.05
_cell_angle_gamma 99.27
_cell_volume 942.181
_exptl_crystal_density_diffrn  2.172
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1   0.0  0.0  0.0  0.69
Fe2   0.7848  0.3135  0.5524  1.0
Fe3   0.599  0.6718  0.8058  1.0
S1   0.8325  0.7398  0.2195  1.0
S2   0.817  0.4175  0.2188  1.0
S3   0.6402  0.1927  0.1953  1.0
O1   0.7367  0.675  0.0714  1.0
O2   0.693  0.7698  0.2963  1.0
O3   0.0483  0.2921  0.6322  1.0
O4   0.0527  0.2022  0.8547  1.0
O5   0.6201  0.391  0.1085  1.0
O6   0.8296  0.4886  0.3208  1.0
O7   0.8774  0.3626  0.3474  1.0
O8   0.935  0.4228  0.0842  1.0
O9   0.5655  0.1159  0.1687  1.0
O10   0.5099  0.7637  0.8635  1.0
O11   0.7921  0.2131  0.098  1.0
O12   0.7185  0.2128  0.4053  1.0
O-H13   0.4626  0.6604  0.5454  1.0
Wat14   0.6859  0.2699  0.7673  1.0
Wat15   0.8686  0.4142  0.7138  1.0
Wat16   0.2076  0.9474  0.0665  1.0
Wat17   0.6933  0.574  0.7598  1.0
Wat18   0.0158  0.9866  0.7338  1.0
Wat19   0.8301  0.7282  0.7309  1.0
Wat20   0.1713  0.0926  0.0473  1.0
Wat21   0.766  0.9196  0.4381  1.0
Wat22   0.528  0.5608  0.2767  1.0
Wat23   0.6356  0.0743  0.5949  1.0
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
Fe1   0.04047  0.05184  0.04231  0.00773  0.00971  0.00386
Fe2   0.02305  0.0405  0.026  0.00451  0.00204  0.00321
Fe3   0.02331  0.04212  0.02472  0.0058  0.00281  0.00257
S1   0.01844  0.03888  0.01733  0.0058  0.0023  0.00386
S2   0.01947  0.0324  0.02192  0.00387  0.00537  0.00578
S3   0.02305  0.03078  0.02013  0.00709  0.00179  0.00193
O1   0.03612  0.03402  0.02523  0.00387  -0.00485  0.00257
O2   0.02433  0.0567  0.0395  0.00837  0.01124  0.00257
O3   0.02024  0.05994  0.03619  0.00966  -0.00153  0.009
O4   0.03817  0.04698  0.03925  0.00193  0.00358  0.00771
O5   0.02433  0.05346  0.01325  0.0  0.00537  0.00064
O6   0.02613  0.02916  0.03823  0.00966  0.00332  0.01028
O7   0.02177  0.04212  0.02141  0.00902  0.00281  0.009
O8   0.02126  0.05346  0.02421  0.00837  0.00767  0.00578
O9   0.06686  0.04374  0.02396  0.01482  -0.00026  -0.00129
O10   0.02203  0.04698  0.02549  0.00773  -0.00026  0.00064
O11   0.02408  0.0648  0.0237  0.0058  0.00996  0.00707
O12   0.03048  0.0324  0.02778  0.01095  0.0023  0.00707
O-H13   0.02126  0.0486  0.03007  0.01095  0.00077  0.01028
Wat14   0.02869  0.04536  0.02319  -0.00193  0.00409  0.00321
Wat15   0.03561  0.05022  0.03823  0.01417  0.00767  0.00771
Wat16   0.09555  0.10693  0.09914  0.01482  -0.0023  -0.01671
Wat17   0.0292  0.0405  0.03466  0.0116  0.00256  0.00578
Wat18   0.12808  0.11503  0.09404  0.0058  0.02964  0.00193
Wat19   0.03253  0.04374  0.02931  0.00193  0.0115  -0.00386
Wat20   0.07736  0.08587  0.12922  0.00773  -0.00562  0.00964
Wat21   0.08069  0.07939  0.08181  0.00837  0.01303  -0.01028
Wat22   0.03561  0.04536  0.0367  0.01417  0.0184  0.0
Wat23   0.13423  0.09883  0.10959  0.02577  0.02197  0.02763