data_Mg2TlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlPd
_chemical_formula_sum   'Mg2 Tl1 Pd1'
_cell_volume   77.94
_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
  Mg  Mg0  1  0.63  0.34  0.8  1.0
  Mg  Mg1  1  0.63  0.66  0.8  1.0
  Tl  Tl3  1  0.26  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Mg2TlPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.61
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2TlPd
_chemical_formula_sum   'Mg2 Tl1 Pd1'
_cell_volume   77.95
_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
  Mg  Mg0  2  0.8  0.34  0.63  1.0
  Tl  Tl1  1  0.0  0.0  0.26  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

Mg Mg Tl Pd
Mg Mg Tl Pd 0 1 o o o 2 3 o o o 