data_MgTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Pd
_chemical_formula_sum   'Mg1 Tl2 Pd1'
_cell_volume   87.94
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.63  0.18  0.86  1.0
  Tl  Tl3  1  0.63  0.82  0.86  1.0
  Pd  Pd1  1  0.25  0.0  0.0  1.0

data_MgTl2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   96.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Pd
_chemical_formula_sum   'Mg1 Tl2 Pd1'
_cell_volume   87.94
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.86  0.63  0.18  1.0
  Tl  Tl2  1  0.86  0.63  0.82  1.0
  Pd  Pd3  1  -0.0  0.25  0.0  1.0

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