data_global
_chemical_name_mineral 'Romerite'
loop_
_publ_author_name
'Fanfani L'
'Nunzi A'
'Zanazzi P F'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 78
_journal_page_last 89
_publ_section_title
;
 The crystal structure of roemerite
;
_database_code_amcsd 195
_chemical_formula_sum 'Fe3 S4 O30 H28'
_cell_length_a 6.463
_cell_length_b 15.309
_cell_length_c 6.341
_cell_angle_alpha 90.53
_cell_angle_beta 101.08
_cell_angle_gamma 85.73
_cell_volume 613.98
_exptl_crystal_density_diffrn  2.174
_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
Fe1   0.0  0.0  0.0
Fe2   0.3385  0.3204  0.59415
S1   0.59285  0.16794  0.36415
S2   0.7598  0.38682  0.9073
O1   0.4309  0.20817  0.48397
O2   0.58301  0.21947  0.16464
O3   0.80677  0.16991  0.4938
O4   0.53956  0.07819  0.32383
O5   0.62142  0.33029  0.75584
O6   0.64356  0.42242  0.06814
O7   0.8251  0.4566  0.78307
O8   0.94487  0.33021  0.00778
OW1   0.25089  0.04938  -0.12957
OW2   0.11209  0.04923  0.31091
OW3   0.17529  -0.11732  0.09135
OW4   0.2576  0.25577  0.84407
OW5   0.03495  0.30719  0.44316
OW6   0.21791  0.43565  0.6957
OW7   0.37811  0.38822  0.33431
H1   0.337  0.018  -0.175
H2   0.276  0.117  -0.134
H3   0.233  0.063  0.35
H4   0.065  0.095  0.358
H5   0.17  -0.141  0.205
H6   0.225  -0.147  0.014
H7   0.343  0.231  0.935
H8   0.16  0.277  0.908
H9   -0.04  0.259  0.44
H10   0.011  0.302  0.311
H11   0.3  0.477  0.789
H12   0.055  0.431  0.709
H13   0.337  0.44  0.315
H14   0.46  0.389  0.237
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   0.02329  0.02692  0.02201  0.00191  0.00389  -0.00212
Fe2   0.01153  0.01877  0.0145  -0.00142  0.00217  -0.00154
S1   0.01623  0.02302  0.0184  0.0001  0.00311  -0.00236
S2   0.01236  0.02066  0.01754  -0.00064  0.00233  -0.00164
O1   0.02937  0.03046  0.03562  0.00098  0.01334  -0.00765
O2   0.03541  0.05112  0.02864  0.00611  0.00632  0.01468
O3   0.01818  0.03731  0.03303  -0.00152  -0.00052  0.009
O4   0.03  0.03578  0.06185  -0.00602  0.01182  -0.02026
O5   0.02227  0.04168  0.03719  -0.00269  -0.00281  -0.00876
O6   0.03101  0.0307  0.03521  0.00029  0.01478  -0.00496
O7   0.02919  0.03211  0.04298  0.00083  0.01472  0.00991
O8   0.0197  0.03884  0.02432  0.00411  0.00353  0.00452
OW1   0.05292  0.04156  0.0746  -0.01272  0.03731  -0.02329
OW2   0.03107  0.05986  0.04061  -0.00186  0.00253  -0.0193
OW3   0.08174  0.05183  0.02801  0.03664  0.01888  0.00861
OW4   0.02171  0.03955  0.02136  -0.00024  0.00439  0.00265
OW5   0.01934  0.03755  0.01999  -0.00597  0.00018  -0.00096
OW6   0.02722  0.02716  0.04063  -0.00298  0.013  0.01189
OW7   0.02929  0.02928  0.03272  0.00269  0.01695  0.00756