data_[Mg16Tl4Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9116]
_cell_length_b [6.7319]
_cell_length_c [14.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg8Tl2Ni]
_chemical_formula_sum '[Mg16 Tl4 Ni2]'
_cell_volume [484.9865]
_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  8  0.0000  0.2405  0.3742  1.0
  Mg  Mg1  4  0.0000  0.0000  0.1835  1.0
  Mg  Mg2  4  0.0000  0.2289  0.0000  1.0
  Tl  Tl3  4  0.0000  0.5000  0.1822  1.0
  Ni  Ni4  2  0.0000  0.5000  0.5000  1.0
]