data_Ta2TlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TlPd
_chemical_formula_sum   'Ta2 Tl1 Pd1'
_cell_volume   73.54
_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
  Ta  Ta1  1  0.45  0.14  0.48  1.0
  Ta  Ta2  1  0.45  0.86  0.48  1.0
  Tl  Tl3  1  0.89  0.0  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Ta2TlPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.17
_cell_length_b   2.97
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   111.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta2TlPd
_chemical_formula_sum   'Ta2 Tl1 Pd1'
_cell_volume   73.54
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ta  Ta0  1  0.45  0.5  0.86  1.0
  Ta  Ta1  1  0.45  0.5  0.14  1.0
  Tl  Tl2  1  0.89  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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