data_global
_chemical_name_mineral 'Xitieshanite'
loop_
_publ_author_name
'Jingliang Z'
'Li J'
'Wei D'
_journal_name_full 'Kexue Tongbao'
_journal_volume 33 
_journal_year 1988
_journal_page_first 502
_journal_page_last 505
_publ_section_title
;
 The crystal structure of xitieshanite
;
_database_code_amcsd 0019142
_chemical_compound_source 'Xitieshan, Quinghai Province, China'
_chemical_formula_sum 'Fe S Cl (O10 H12)'
_cell_length_a 10.6776
_cell_length_b 6.9148
_cell_length_c 14.1193
_cell_angle_alpha 90
_cell_angle_beta 111.407
_cell_angle_gamma 90
_cell_volume 970.558
_exptl_crystal_density_diffrn      2.022
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.25334   0.67909   0.54807   0.01920
S   0.26091   0.33852   0.71286   0.01920
Cl   0.20641   0.54097   0.39524   0.03550
Wat1   0.05110   0.70345   0.52517   0.03000
Wat2   0.24622   0.95530   0.49868   0.03130
Wat3   0.45179   0.68002   0.57695   0.03390
Wat4   0.28858   0.80701   0.68854   0.03210
O5   0.27757   0.42920   0.62127   0.02950
Wat6   0.47050   0.17539   0.56945   0.03200
O7   0.35369   0.17456   0.74011   0.02520
O8   0.12202   0.27550   0.68387   0.03280
O9   0.29686   0.47974   0.79557   0.02650
Wat10   0.02671   0.08015   0.34513   0.03250
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
Fe 0.02000 0.02130 0.01720 -0.00190 0.00760 0.00080
S 0.02020 0.01920 0.01860 -0.00090 0.00750 0.00080
Cl 0.03580 0.04900 0.02200 -0.00040 0.01100 -0.00880
Wat1 0.02270 0.03780 0.03220 -0.00350 0.01300 -0.01020
Wat2 0.02720 0.02810 0.03180 -0.00370 0.00280 0.01130
Wat3 0.01870 0.05770 0.02470 -0.00150 0.00710 0.00920
Wat4 0.04350 0.02860 0.02660 -0.00220 0.01590 -0.00540
O5 0.05420 0.02300 0.01780 -0.00030 0.02080 0.00270
Wat6 0.02930 0.03620 0.03480 -0.00300 0.01680 -0.00150
O7 0.02360 0.02120 0.02620 -0.00200 0.00360 -0.00170
O8 0.01870 0.03700 0.04080 -0.00470 0.00870 0.00140
O9 0.03720 0.02660 0.01680 -0.00060 0.01110 -0.00350
Wat10 0.02810 0.04000 0.03010 0.00020 0.01160 -0.00180