data_2202288
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i119
_journal_page_last  i121
_publ_section_title
;
Pr~4~Ge~3~S~12~; structure determination from high resolution powder
diffraction data
;
loop_
_publ_author_name
  'Helmholdt, Robert B.'
  'Goubitz, Kees'
  'Sonneveld, Ed J.'
  'Schenk, Henk'
_chemical_formula_sum  'Ge3 Pr4 S12'
_chemical_formula_structural  'Pr4 Ge3 S12'
_chemical_formula_iupac  'Pr4 Ge3 S12'
_chemical_formula_weight  1166.18
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_space_group_name_Hall  'R 3 -2"C'
loop_
_symmetry_equiv_pos_as_xyz
  '+x, +y, +z'
  '-y, +x-y, +z'
  '-y, -x, 1/2+z'
  '-x+y, -x, +z'
  '+x, +x-y, 1/2+z'
  '-x+y, +y, 1/2+z'
  '2/3+x, 1/3+y, 1/3+z'
  '1/3+x, 2/3+y, 2/3+z'
  '2/3-y, 1/3+x-y, 1/3+z'
  '1/3-y, 2/3+x-y, 2/3+z'
  '2/3-y, 1/3-x, 5/6+z'
  '1/3-y, 2/3-x, 1/6+z'
  '2/3-x+y, 1/3-x, 1/3+z'
  '1/3-x+y, 2/3-x, 2/3+z'
  '2/3+x, 1/3+x-y, 5/6+z'
  '1/3+x, 2/3+x-y, 1/6+z'
  '2/3-x+y, 1/3+y, 5/6+z'
  '1/3-x+y, 2/3+y, 1/6+z'
_cell_length_a  19.28560(10)
_cell_length_b  19.2856
_cell_length_c  7.98049(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2570.55(2)
_cell_formula_units_Z  6
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  4.52
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
  Pr1 .0000000 .0000000 .0000000 0.0233(5) Uiso 1.00
  Pr2 .00380(10)
  .23160(10)
  .2033(4) 0.0233(5) Uiso 1.00
  Ge .1991(2) .1862(2) .1553(5) 0.0130(10) Uiso 1.00
  S1 .1536(4) .3788(4) .1601(10) 0.0253(12) Uiso 1.00
  S2 .1228(4) .0643(5) .2452(8) 0.0253(12) Uiso 1.00
  S3 .1177(5) .2032(4) .9923(9) 0.0253(12) Uiso 1.00
  S4 .3954(4) .0592(4) .1843(10) 0.0253(12) Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Pr1 S2 7 9 2.836(7) yes
  Pr1 S2 7 7 2.836(7) n
  Pr1 S2 7 13 2.836(7) n
  Pr1 S2 7 '17 554' 2.889(7) yes
  Pr1 S2 7 '11 554' 2.889(7) n
  Pr1 S2 7 '15 554' 2.889(7) n
  Pr1 S3 7 '9 554' 3.409(7) y
  Pr1 S3 7 '7 554' 3.409(7) n
  Pr1 S3 7 '13 554' 3.409(8) n
  Pr2 S4 7 9 2.830(7) yes
  Pr2 S1 7 7 2.884(7) yes
  Pr2 S2 7 9 2.932(7) yes
  Pr2 S4 7 '4 665' 2.933(8) yes
  Pr2 S1 7 14 2.976(8) yes
  Pr2 S3 7 '17 554' 2.995(8) yes
  Pr2 S3 7 '7 554' 3.028(8) yes
  Pr2 S1 7 16 3.546(8) yes
  Pr2 S4 7 8 3.702(8) yes
  Ge S2 9 9 2.178(9) yes
  Ge S3 9 '9 554' 2.186(8) yes
  Ge S1 9 16 2.196(8) yes
  Ge S4 9 5 2.203(8) yes