data_Mg2TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.2
_cell_angle_alpha   105.47
_cell_angle_beta   105.47
_cell_angle_gamma   32.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaTl
_chemical_formula_sum   'Mg2 Ta1 Tl1'
_cell_volume   83.56
_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  0.0  0.82  1.0
  Mg  Mg1  1  0.68  0.0  0.18  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.66  0.0  0.5  1.0

data_Mg2TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.2
_cell_length_c   5.6
_cell_angle_alpha   105.47
_cell_angle_beta   106.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaTl
_chemical_formula_sum   'Mg2 Ta1 Tl1'
_cell_volume   83.56
_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  0.18  0.68  1.0
  Mg  Mg1  1  0.0  0.82  0.63  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.5  0.66  1.0

Mg Mg Ta Tl
Mg Mg Ta Tl 0 3 o o o 0 2 + o + 0 1 o o + 1 3 o o o 1 2 + o o 