data_global
_chemical_name_mineral 'Rhodostannite'
loop_
_publ_author_name
'Jumas J C'
'Philippot E'
'Maurin M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 35 
_journal_year 1979
_journal_page_first 2195
_journal_page_last 2197
_publ_section_title
;
 Structure du rhodostannite synthetique
;
_database_code_amcsd 0009688
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu (Fe.5 Sn1.5) S4'
_cell_length_a 7.305
_cell_length_b 7.305
_cell_length_c 10.330
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 551.240
_exptl_crystal_density_diffrn      4.793
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2-x,1/2-z'
  '+y,-x,-z'
  '-y,1/2+x,1/4+z'
  '1/2-y,+x,3/4+z'
  '1/2+x,y,3/4-z'
  '+x,1/2+y,1/4-z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,-x,3/4+z'
  '+y,1/2-x,1/4+z'
  '-x,1/2-y,1/4-z'
  '1/2-x,-y,3/4-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
Cu   0.00000   0.00000   0.00000   1.00000   0.02330
Fe   0.00000   0.25000   0.62500   0.25000   0.01191
Sn   0.00000   0.25000   0.62500   0.75000   0.01191
S   0.25930   0.00010   0.12960   1.00000   0.01254
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
Cu 0.02370 0.02370 0.02000 0.00000 0.00000 0.00000
Fe 0.01380 0.01050 0.01050 -0.00010 0.00010 -0.00230
Sn 0.01380 0.01050 0.01050 -0.00010 0.00010 -0.00230
S 0.01140 0.01460 0.01080 -0.00020 0.00200 0.00040