data_Ba2TlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   5.63
_cell_angle_alpha   113.71
_cell_angle_beta   113.71
_cell_angle_gamma   34.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlPd
_chemical_formula_sum   'Ba2 Tl1 Pd1'
_cell_volume   137.42
_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
  Ba  Ba0  1  0.14  0.0  0.05  1.0
  Ba  Ba1  1  0.09  0.0  0.61  1.0
  Tl  Tl3  1  0.91  0.0  0.54  1.0
  Pd  Pd2  1  0.06  0.0  0.46  1.0

data_Ba2TlPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   5.63
_cell_length_c   6.9
_cell_angle_alpha   113.71
_cell_angle_beta   107.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlPd
_chemical_formula_sum   'Ba2 Tl1 Pd1'
_cell_volume   137.42
_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
  Ba  Ba0  1  0.0  0.05  0.14  1.0
  Ba  Ba1  1  0.0  0.61  0.09  1.0
  Tl  Tl2  1  0.0  0.54  0.91  1.0
  Pd  Pd3  1  0.0  0.46  0.06  1.0

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