data_[Ba3Mg3Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0450]
_cell_length_b [5.0450]
_cell_length_c [19.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaMgTl2]
_chemical_formula_sum '[Ba3 Mg3 Tl6]'
_cell_volume [419.2358]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.4952  1.0
  Mg  Mg1  3  0.0000  0.0000  0.6879  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0396  1.0
  Tl  Tl3  3  0.0000  0.0000  0.2776  1.0
]