data_Mg4Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Tl5
_chemical_formula_sum   'Mg8 Tl10'
_cell_volume   471.26
_cell_formula_units_Z   2
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  0.23  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.71  0.96  0.84  1.0
  Mg  Mg3  1  0.76  0.0  0.84  1.0
  Mg  Mg4  1  0.12  0.99  0.84  1.0
  Mg  Mg5  1  0.88  0.99  0.61  1.0
  Mg  Mg6  1  0.42  0.0  0.61  1.0
  Mg  Mg7  1  0.29  0.96  0.61  1.0
  Tl  Tl8  1  0.26  0.64  0.84  1.0
  Tl  Tl9  1  0.66  0.0  0.84  1.0
  Tl  Tl10  1  0.67  0.3  0.84  1.0
  Tl  Tl11  1  0.33  0.3  0.61  1.0
  Tl  Tl12  1  0.52  0.0  0.61  1.0
  Tl  Tl13  1  0.74  0.64  0.61  1.0
  Tl  Tl14  1  0.0  0.3  0.23  1.0
  Tl  Tl15  1  0.59  0.65  0.0  1.0
  Tl  Tl16  1  0.59  0.65  0.23  1.0
  Tl  Tl17  1  0.0  0.3  0.0  1.0

data_Mg4Tl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.46
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Tl5
_chemical_formula_sum   'Mg8 Tl10'
_cell_volume   471.26
_cell_formula_units_Z   2
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
  Mg  Mg1  1  0.23  0.0  0.0  1.0
  Mg  Mg2  1  0.61  0.29  0.96  1.0
  Mg  Mg3  1  0.61  0.42  0.0  1.0
  Mg  Mg4  1  0.61  0.88  0.99  1.0
  Mg  Mg5  1  0.84  0.12  0.99  1.0
  Mg  Mg6  1  0.84  0.71  0.96  1.0
  Mg  Mg7  1  0.84  0.76  0.0  1.0
  Tl  Tl8  1  -0.0  0.0  0.3  1.0
  Tl  Tl9  1  -0.0  0.59  0.65  1.0
  Tl  Tl10  1  0.23  0.0  0.3  1.0
  Tl  Tl11  1  0.23  0.59  0.65  1.0
  Tl  Tl12  1  0.61  0.33  0.3  1.0
  Tl  Tl13  1  0.61  0.52  0.0  1.0
  Tl  Tl14  1  0.61  0.74  0.64  1.0
  Tl  Tl15  1  0.84  0.26  0.64  1.0
  Tl  Tl16  1  0.84  0.66  0.0  1.0
  Tl  Tl17  1  0.84  0.67  0.3  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl