data_MgTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   142.77
_cell_angle_beta   125.6
_cell_angle_gamma   67.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Pd
_chemical_formula_sum   'Mg1 Tl2 Pd1'
_cell_volume   90.11
_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  0.82  0.0  0.55  1.0
  Tl  Tl3  1  0.0  0.61  0.18  1.0
  Pd  Pd1  1  0.0  0.0  0.74  1.0

data_MgTl2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   5.22
_cell_length_c   5.71
_cell_angle_alpha   117.2
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Pd
_chemical_formula_sum   'Mg1 Tl2 Pd1'
_cell_volume   90.11
_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  0.0  0.55  0.73  1.0
  Tl  Tl2  1  0.39  0.58  0.58  1.0
  Pd  Pd3  1  0.0  0.74  0.74  1.0

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