data_global
_chemical_name_mineral 'Pyrosmalite-(Fe)'
loop_
_publ_author_name
'Yang H'
'Downs R T'
'Yang Y W'
'Allen W H'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 68 
_journal_year 2011
_journal_page_first i7
_journal_page_last i8
_publ_section_title
;
 Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10
 Note: sample rruff.info/R050158
;
_database_code_amcsd 0018558
_chemical_compound_source 'Burguillos del Cerro, Badajos, Spain'
_chemical_formula_sum 'Fe8 Si6 O23.584 Cl1.857 H12.025'
_cell_length_a 13.3165
_cell_length_b 13.3165
_cell_length_c 7.0845
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1087.978
_exptl_crystal_density_diffrn      3.268
_symmetry_space_group_name_H-M 'P -3 m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,-x+y,-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  '-x+y,y,z'
  '-x,-y,-z'
  'y,x,-z'
  '-y,x-y,z'
  'x,x-y,z'
  'x-y,x,-z'
  'x-y,-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   1.00000   0.01547
Fe2   0.25510   0.00000   0.00000   1.00000   0.01193
Fe3   0.50000   0.00000   0.00000   1.00000   0.01004
Fe4   0.50261   0.25131   0.01962   1.00000   0.00953
Si1   0.43696   0.10405   0.62679   1.00000   0.00674
O1   0.34125   0.00000   0.50000   1.00000   0.01260
O2   0.56373   0.12746   0.56100   1.00000   0.01130
O3   0.43070   0.21535   0.55800   1.00000   0.01220
O4   0.41964   0.08283   0.84971   1.00000   0.01000
Cl1   0.16942   0.08471   0.77410   0.61900   0.01890
O-H1   0.16470   0.08240   0.87850   0.38100   0.01330
O-h2   0.33476   0.16738   0.13060   1.00000   0.01290
O-h3   0.58147   0.16295   0.14430   1.00000   0.01060
O-h4   0.33333   0.66667   0.12630   1.00000   0.01110
Wat   0.10550   0.10550   0.50000   0.14700   0.06900
H1   0.33400   0.16710   0.25500   1.00000   0.03000
H2   0.58100   0.16200   0.26400   1.00000   0.03000
H3   0.33333   0.66667   0.27100   1.00000   0.03000
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 0.01180 0.01180 0.02290 0.00589 0.00000 0.00000
Fe2 0.01001 0.00849 0.01679 0.00424 0.00094 0.00188
Fe3 0.00893 0.00890 0.01230 0.00444 0.00070 0.00141
Fe4 0.00747 0.00783 0.01318 0.00373 0.00033 0.00016
Si1 0.00670 0.00560 0.00817 0.00325 -0.00031 -0.00047
O1 0.01010 0.00980 0.01780 0.00490 -0.00280 -0.00560
O2 0.00890 0.01460 0.01220 0.00730 0.00020 0.00050
O3 0.01760 0.00940 0.01240 0.00880 -0.00150 -0.00080
O4 0.01050 0.01160 0.00840 0.00600 0.00040 0.00130
Cl1 0.01530 0.01950 0.02050 0.00760 -0.00030 -0.00016
O-H1 0.01800 0.01330 0.01000 0.00900 -0.00130 -0.00070
O-h2 0.01280 0.01300 0.01300 0.00640 0.00300 0.00150
O-h3 0.01140 0.01270 0.00820 0.00630 0.00060 0.00130
O-h4 0.01090 0.01090 0.01170 0.00540 0.00000 0.00000