data_global
_chemical_name_mineral 'Paracoquimbite'
loop_
_publ_author_name
'Robinson P D'
'Fang J H'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 1567
_journal_page_last 1572
_publ_section_title
;
 Crystal structures and mineral chemistry of hydrated ferric sulphates: II. The
 crystal structure of paracoquimbite
;
_database_code_amcsd 261
_chemical_formula_sum 'Fe2 S3 O21 H9'
_cell_length_a 10.926
_cell_length_b 10.926
_cell_length_c 51.3
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 5303.595
_exptl_crystal_density_diffrn  2.078
_symmetry_space_group_name_H-M 'R -3 '
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'
  '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_U_iso_or_equiv
Fe1   0.0  0.0  0.0  0.04306
Fe2   0.0  0.0  0.5  0.04559
Fe3   0.0  0.0  0.2507  0.04053
Fe4   0.0  0.0  0.1677  0.04053
Fe5   0.0  0.0  0.6652  0.04433
S1   0.249  0.4169  0.8756  0.0228
S2   0.584  0.7554  0.9593  0.0228
O1   0.325  0.349  0.865  0.0304
O2   0.655  0.682  0.9697  0.0342
O3   0.114  0.31  0.8865  0.03166
O4   0.685  0.892  0.9486  0.0304
O5   0.223  0.493  0.8545  0.0266
O6   0.504  0.778  0.9807  0.0266
O7   0.339  0.52  0.896  0.02153
O8   0.481  0.662  0.9388  0.02533
O-H9   0.171  0.073  0.8553  0.03166
O-H10   0.929  0.826  0.9787  0.03673
O-H11   0.446  0.114  0.9016  0.03546
O-H12   0.886  0.55  0.929  0.0342
O-H13   0.596  0.434  0.8552  0.0342
O-H14   0.575  0.41  0.9755  0.03673