data_global
_chemical_name_mineral 'Romerite'
loop_
_publ_author_name
'Wang Q'
'Li W'
_journal_name_full 'Kexue Tongbao'
_journal_volume 33 
_journal_year 1988
_journal_page_first 1783
_journal_page_last 1787
_publ_section_title
;
 Crystal structure of a new ferric sulfate mineral
 Note: atomic positions of H atoms are from ICSD
;
_database_code_amcsd 0021048
_chemical_compound_source 'Xitieshan mine, Qinghai, China'
_chemical_formula_sum 'Fe2.68 S4 O30 H28'
_cell_length_a 6.448
_cell_length_b 15.248
_cell_length_c 6.307
_cell_angle_alpha 90.14
_cell_angle_beta 100.93
_cell_angle_gamma 94.12
_cell_volume 607.195
_exptl_crystal_density_diffrn      2.150
_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
_atom_site_U_iso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.68000 ?
Fe2   0.66186   0.31973   0.40413   1.00000 ?
S1   0.40750   0.16743   0.63310   1.00000 ?
S2   0.24000   0.38624   0.09160   1.00000 ?
O1   0.56920   0.20750   0.51370   1.00000 ?
O2   0.41674   0.21860   0.83100   1.00000 ?
O3   0.19500   0.16930   0.50050   1.00000 ?
O4   0.53910  -0.07740   0.32430   1.00000 ?
O5   0.37910   0.32980   0.24170   1.00000 ?
O6   0.35670   0.42230   0.93100   1.00000 ?
O7   0.17490   0.45640   0.21790   1.00000 ?
O8   0.05440   0.33010  -0.01060   1.00000 ?
O9   0.75240   0.04920   0.12980   1.00000 ?
O10   0.11200  -0.04750   0.31050   1.00000 ?
O11   0.17800   0.11670   0.08680   1.00000 ?
O12   0.74270   0.25420   0.15410   1.00000 ?
O13   0.96520   0.30720   0.55610   1.00000 ?
O14   0.78060   0.43540   0.30130   1.00000 ?
O15   0.62170   0.38760   0.66320   1.00000 ?
H1   0.33700  -0.01800   0.90000   1.00000   0.05319
H2   0.27600  -0.11700  -0.13400   1.00000   0.05319
H3   0.23300  -0.06300   0.35000   1.00000   0.04433
H4   0.06500  -0.09500   0.35800   1.00000   0.04433
H5   0.17000   0.14100   0.20500   1.00000   0.05446
H6   0.22500   0.14700   0.01400   1.00000   0.05446
H7   0.34300  -0.23100   0.93500   1.00000   0.02786
H8   0.16000  -0.27700   0.90800   1.00000   0.02786
H9  -0.04000  -0.25900   0.44000   1.00000   0.02660
H10   0.01100  -0.30200   0.31100   1.00000   0.02660
H11   0.30000  -0.47700   0.78900   1.00000   0.03040
H12   0.05500  -0.43100   0.70900   1.00000   0.03040
H13   0.33700  -0.44000   0.31500   1.00000   0.02913
H14   0.46000  -0.38900   0.23700   1.00000   0.02913