data_global
_chemical_name_mineral 'Deanesmithite'
loop_
_publ_author_name
'Szymanski J T'
'Groat L A'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 35 
_journal_year 1997
_journal_page_first 765
_journal_page_last 772
_publ_section_title
;
 The crystal structure of deanesmithite, Hg2Hg3CrO5S2
;
_database_code_amcsd 0005526
_chemical_formula_sum 'Hg5 Cr S2 O5'
_cell_length_a 8.1287
_cell_length_b 9.4916
_cell_length_c 6.8940
_cell_angle_alpha 100.356
_cell_angle_beta 110.163
_cell_angle_gamma 82.981
_cell_volume 490.125
_exptl_crystal_density_diffrn      8.125
_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_U_iso_or_equiv
Hg1   0.55957   0.08546   0.85556 ?
Hg2   0.27861   0.97327   0.61713 ?
Hg3   0.00000   0.00000   0.00000 ?
Hg4   0.50000   0.50000   0.00000 ?
Hg5   0.16981   0.65337   0.18197 ?
Hg6   0.11631   0.66011   0.66080 ?
Cr   0.37608   0.29969   0.40189 ?
S1   0.04370   0.81653   0.40826 ?
S2   0.19375   0.48557   0.88688 ?
O1   0.49763   0.30035   0.25609   0.03360
O2   0.51029   0.30784   0.65049   0.01980
O3   0.26885   0.14737   0.33021   0.02870
O4   0.81307   0.15391   0.03067   0.01740
O5   0.23193   0.44113   0.38588   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
Hg1 0.01910 0.03010 0.02790 -0.00720 -0.00080 0.00830
Hg2 0.02030 0.04430 0.03100 -0.00960 -0.00060 0.00050
Hg3 0.01850 0.02230 0.01900 0.00010 0.00120 0.00370
Hg4 0.01600 0.03520 0.03910 0.00010 0.00580 0.00410
Hg5 0.02380 0.02960 0.02110 -0.00530 0.00710 0.00210
Hg6 0.03570 0.03330 0.01760 -0.00370 0.00350 0.00350
Cr 0.01400 0.01900 0.01940 -0.00150 -0.00020 0.00360
S1 0.01460 0.02670 0.02080 -0.00460 0.00130 0.00140
S2 0.01750 0.02670 0.02620 -0.00440 0.00550 0.00370