data_Tl2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   131.59
_cell_angle_beta   131.59
_cell_angle_gamma   70.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2AsPd
_chemical_formula_sum   'Tl2 As1 Pd1'
_cell_volume   90.85
_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  0.0  0.0  0.48  1.0
  Tl  Tl3  1  0.0  0.25  0.24  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.25  0.0  0.24  1.0

data_Tl2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.49
_cell_angle_alpha   114.2
_cell_angle_beta   114.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2AsPd
_chemical_formula_sum   'Tl2 As1 Pd1'
_cell_volume   90.85
_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  0.48  0.48  0.48  1.0
  Tl  Tl1  1  0.99  0.24  0.99  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.24  0.99  0.99  1.0

Tl Tl As Pd