data_global
_chemical_name_mineral 'Proustite'
loop_
_publ_author_name
'Allen S'
_journal_name_full 'Phase Transition'
_journal_volume 6 
_journal_year 1985
_journal_page_first 1
_journal_page_last 24
_publ_section_title
;
 Phase transitions in proustite I. Structural studies
 Sample: T = 300 K
 Note: calculated Ag-S bondlengths do not match those reported
;
_database_code_amcsd 0014940
_chemical_formula_sum 'Ag3 As S3'
_cell_length_a 10.825
_cell_length_b 10.825
_cell_length_c 8.704
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 883.294
_exptl_crystal_density_diffrn      5.580
_symmetry_space_group_name_H-M 'R 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ag   0.24380   0.30350   0.23110   0.08815
As   0.00000   0.00000   0.00000   0.02964
S   0.21270   0.09250   0.37600   0.03280
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
Ag 0.12488 0.06611 0.10613 0.05307 0.00582 0.03534
As 0.02204 0.02204 0.03850 0.01102 0.00000 0.00000
S 0.02799 0.03255 0.05231 0.01241 0.00975 0.00811