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