data_[Mg2Tl2B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8927]
_cell_length_b [3.8927]
_cell_length_c [9.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MgTlB]
_chemical_formula_sum '[Mg2 Tl2 B2]'
_cell_volume [122.5785]
_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  0.0000  0.0000  0.9957  1
  Mg  Mg1  1  0.6667  0.3333  0.7807  1
  Tl  Tl2  1  0.0000  0.0000  0.5317  1
  Tl  Tl3  1  0.3333  0.6667  0.2432  1
  B  B4  1  0.3333  0.6667  0.7054  1
  B  B5  1  0.3333  0.6667  0.8752  1
]