data_[Mg12Tl1Ga3]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3473]
_cell_length_b [4.3473]
_cell_length_c [17.9728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg12TlGa3]
_chemical_formula_sum '[Mg12 Tl1 Ga3]'
_cell_volume [339.6656]
_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  4  0.0000  0.5000  0.1333  1
  Mg  Mg1  4  0.0000  0.5000  0.3774  1
  Mg  Mg2  2  0.5000  0.5000  0.2553  1
  Mg  Mg3  1  0.5000  0.5000  0.0000  1
  Mg  Mg4  1  0.5000  0.5000  0.5000  1
  Tl  Tl5  1  0.0000  0.0000  0.0000  1
  Ga  Ga6  2  0.0000  0.0000  0.2549  1
  Ga  Ga7  1  0.0000  0.0000  0.5000  1
]