data_MgTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.78
_cell_angle_alpha   100.76
_cell_angle_beta   100.76
_cell_angle_gamma   34.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTl2
_chemical_formula_sum   'Mg1 Ta1 Tl2'
_cell_volume   89.43
_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
  Ta  Ta1  1  0.44  0.0  0.83  1.0
  Tl  Tl2  1  0.22  0.0  0.47  1.0
  Tl  Tl3  1  0.66  0.0  0.2  1.0

data_MgTaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.25
_cell_length_c   5.78
_cell_angle_alpha   100.76
_cell_angle_beta   90.0
_cell_angle_gamma   107.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTl2
_chemical_formula_sum   'Mg1 Ta1 Tl2'
_cell_volume   89.43
_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
  Ta  Ta1  1  0.0  0.56  0.17  1.0
  Tl  Tl2  1  0.0  0.34  0.8  1.0
  Tl  Tl3  1  0.0  0.78  0.53  1.0

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