data_global
_chemical_name_mineral 'Routhierite'
loop_
_publ_author_name
'Bindi L'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 64 
_journal_year 2008
_journal_page_first i95
_journal_page_last i96
_publ_section_title
;
 Routhierite, Tl(Cu,Ag)(Hg,Zn)2(As,Sb)2S6
;
_database_code_amcsd 0010482
_chemical_compound_source 'Jas Roux, France'
_chemical_formula_sum 'Tl (Cu.644 Ag.356) (Hg1.702 Zn.298) (As1.696 Sb.304) S6'
_cell_length_a 9.9821
_cell_length_b 9.9821
_cell_length_c 11.3122
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1127.174
_exptl_crystal_density_diffrn      5.899
_symmetry_space_group_name_H-M 'I -4 2 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-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
Tl   0.00000   0.00000   0.34659   1.00000   0.04983
Cu   0.00000   0.50000   0.25000   0.64400   0.04981
Ag   0.00000   0.50000   0.25000   0.35600   0.04981
Hg   0.21531   0.50000   0.50000   0.85100   0.04991
Zn   0.21531   0.50000   0.50000   0.14900   0.04991
As   0.26274   0.26274   0.24989   0.84800   0.04990
Sb   0.26274   0.26274   0.24989   0.15200   0.04990
S1   0.09444   0.33056   0.38015   1.00000   0.04969
S2   0.12451   0.12451   0.13590   1.00000   0.05050
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
Tl 0.05002 0.05002 0.04945 -0.00030 0.00000 0.00000
Cu 0.05030 0.05030 0.04890 0.00000 0.00000 0.00000
Ag 0.05030 0.05030 0.04890 0.00000 0.00000 0.00000
Hg 0.04998 0.05017 0.04957 0.00000 0.00000 -0.00030
Zn 0.04998 0.05017 0.04957 0.00000 0.00000 -0.00030
As 0.05040 0.05040 0.04900 0.00040 0.00070 0.00070
Sb 0.05040 0.05040 0.04900 0.00040 0.00070 0.00070
S1 0.04990 0.05000 0.04910 -0.00050 0.00130 -0.00020
S2 0.04990 0.04990 0.05150 -0.00020 -0.00050 -0.00050