data_TlPd2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   26.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Se3
_chemical_formula_sum   'Tl2 Pd4 Se6'
_cell_volume   1214.11
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.3  0.8  0.2  1.0
  Tl  Tl1  1  0.97  0.13  0.03  1.0
  Pd  Pd2  1  0.63  0.46  0.12  1.0
  Pd  Pd3  1  0.13  0.46  0.12  1.0
  Pd  Pd4  1  0.63  0.96  0.12  1.0
  Pd  Pd5  1  0.13  0.96  0.12  1.0
  Se  Se6  1  0.8  0.8  0.17  1.0
  Se  Se7  1  0.8  0.29  0.17  1.0
  Se  Se8  1  0.29  0.29  0.17  1.0
  Se  Se9  1  0.46  0.63  0.06  1.0
  Se  Se10  1  0.97  0.63  0.06  1.0
  Se  Se11  1  0.46  0.13  0.06  1.0

Tl Tl Pd Pd Pd Pd Se Se Se Se Se Se 0 3 o o o 0 7 - o o 0 7 o + o 0 8 o + o 0 8 o o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o o o 1 11 o o o 1 11 + o o 1 9 o - o 1 9 + o o 1 4 o - o 1 10 o o o 1 10 o - o 1 5 + - o 1 3 + o o 2 8 o o o 2 9 o o o 2 6 o o o 2 11 o o o 2 7 o o o 2 10 o o o 3 7 - o o 3 10 - o o 3 8 o o o 3 9 o o o 4 9 o o o 4 11 o + o 4 6 o o o 4 7 o + o 5 6 - o o 5 8 o + o 5 10 - o o 5 11 o + o 
data_TlPd2Se3
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   26.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   TlPd2Se3
_chemical_formula_sum   'Tl2 Pd4 Se6'
_cell_volume   1214.11
_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  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Tl  Tl0  2  0.33  0.67  0.92  1.0
  Pd  Pd1  3  0.0  0.5  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Se  Se3  6  0.17  0.34  0.05  1.0
