data_TlFe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.69
_cell_angle_alpha   103.24
_cell_angle_beta   103.24
_cell_angle_gamma   35.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Pd
_chemical_formula_sum   'Tl1 Fe2 Pd1'
_cell_volume   64.22
_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  Tl3  1  0.11  0.0  0.27  1.0
  Fe  Fe0  1  0.49  0.0  0.6  1.0
  Fe  Fe1  1  0.74  0.0  0.95  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TlFe2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.69
_cell_length_c   4.92
_cell_angle_alpha   103.24
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Pd
_chemical_formula_sum   'Tl1 Fe2 Pd1'
_cell_volume   64.22
_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  0.0  0.27  0.11  1.0
  Fe  Fe1  1  0.0  0.6  0.49  1.0
  Fe  Fe2  1  0.0  0.95  0.74  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Tl Fe Fe Pd
Tl Fe Fe Pd 0 3 o o o 0 1 o o o 1 2 o o o 2 3 + o + 