data_Mg2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbTl
_chemical_formula_sum   'Mg2 Nb1 Tl1'
_cell_volume   80.28
_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  0.15  0.0  0.18  1.0
  Mg  Mg1  1  0.0  0.15  0.18  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.15  0.15  0.0  1.0

data_Mg2NbTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2NbTl
_chemical_formula_sum   'Mg4 Nb2 Tl2'
_cell_volume   160.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.07  0.07  0.18  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Tl  Tl2  2  0.15  0.0  0.0  1.0

Mg Mg Nb Tl
Mg Mg Nb Tl 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 