data_MgTl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl5
_chemical_formula_sum   'Mg1 Tl5'
_cell_volume   201.79
_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  0.19  0.84  0.0  1.0
  Tl  Tl2  1  0.0  0.68  0.0  1.0
  Tl  Tl3  1  0.41  0.76  0.87  1.0
  Tl  Tl4  1  0.59  0.76  0.87  1.0
  Tl  Tl5  1  0.19  0.0  0.87  1.0

data_MgTl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl5
_chemical_formula_sum   'Mg1 Tl5'
_cell_volume   201.79
_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  0.19  0.84  1.0
  Tl  Tl2  1  -0.0  -0.0  0.68  1.0
  Tl  Tl3  1  0.87  0.19  0.0  1.0
  Tl  Tl4  1  0.87  0.41  0.76  1.0
  Tl  Tl5  1  0.87  0.59  0.76  1.0

Mg Tl Tl Tl Tl Tl