data_Tl2GaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.02
_cell_angle_alpha   104.4
_cell_angle_beta   104.4
_cell_angle_gamma   45.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaPd
_chemical_formula_sum   'Tl2 Ga1 Pd1'
_cell_volume   101.37
_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  0.17  0.0  0.34  1.0
  Tl  Tl3  1  0.72  0.0  0.76  1.0
  Ga  Ga0  1  0.24  0.0  0.72  1.0
  Pd  Pd1  1  0.75  0.0  0.33  1.0

data_Tl2GaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.59
_cell_length_c   7.02
_cell_angle_alpha   104.4
_cell_angle_beta   90.0
_cell_angle_gamma   112.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaPd
_chemical_formula_sum   'Tl2 Ga1 Pd1'
_cell_volume   101.37
_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  0.28  0.24  1.0
  Tl  Tl1  1  0.0  0.83  0.66  1.0
  Ga  Ga2  1  0.0  0.76  0.28  1.0
  Pd  Pd3  1  0.0  0.25  0.67  1.0

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