data_Ta2PdS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   9.3
_cell_length_c   23.69
_cell_angle_alpha   97.75
_cell_angle_beta   90.0
_cell_angle_gamma   100.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PdS6
_chemical_formula_sum   'Ta2 Pd1 S6'
_cell_volume   705.71
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ta  Ta7  1  0.15  0.29  0.06  1.0
  Ta  Ta8  1  0.85  0.71  0.1  1.0
  Pd  Pd0  1  0.5  0.0  0.08  1.0
  S  S1  1  0.73  0.47  0.02  1.0
  S  S2  1  0.62  0.24  0.13  1.0
  S  S3  1  0.57  0.13  1.0  1.0
  S  S4  1  0.27  0.53  0.13  1.0
  S  S5  1  0.38  0.76  0.02  1.0
  S  S6  1  0.43  0.87  0.16  1.0

Ta Ta Pd S S S S S S 0 5 - o - 0 5 o o - 0 4 - o o 0 4 o o o 0 3 - o o 0 3 o o o 0 6 o o o 1 6 o o o 1 6 + o o 1 7 o o o 1 7 + o o 1 8 o o o 1 8 + o o 1 3 o o o 2 5 o o - 2 4 o o o 2 7 o - o 2 8 o - o 3 6 o o o 3 6 + o o 3 5 o o - 6 8 o o o 
data_Ta2PdS6
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   18.31
_cell_length_b   3.28
_cell_length_c   23.69
_cell_angle_alpha   90.0
_cell_angle_beta   97.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Ta2PdS6
_chemical_formula_sum   'Ta4 Pd2 S12'
_cell_volume   1411.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ta  Ta0  4  0.15  0.0  0.98  1.0
  Pd  Pd1  2  0.0  0.5  0.0  1.0
  S  S2  4  0.07  0.5  0.92  1.0
  S  S3  4  0.12  0.5  0.05  1.0
  S  S4  4  0.23  0.5  0.94  1.0
