data_Tl2InPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.61
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InPd
_chemical_formula_sum   'Tl2 In1 Pd1'
_cell_volume   96.34
_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
  Tl  Tl2  1  0.68  0.8  0.7  1.0
  Tl  Tl3  1  0.68  0.8  0.25  1.0
  In  In0  1  0.0  0.0  0.97  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_Tl2InPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.61
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InPd
_chemical_formula_sum   'Tl2 In1 Pd1'
_cell_volume   96.34
_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
  Tl  Tl0  1  0.68  0.8  0.25  1.0
  Tl  Tl1  1  0.68  0.8  0.7  1.0
  In  In2  1  0.0  0.0  0.97  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Tl Tl In Pd
Tl Tl In Pd 0 3 + + + 0 2 + + o 1 3 + + o 1 2 + + - 2 3 o o + 