data_[Ba12Tl4Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3790]
_cell_length_b [4.5227]
_cell_length_c [10.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3TlGa]
_chemical_formula_sum '[Ba12 Tl4 Ga4]'
_cell_volume [888.9500]
_cell_formula_units_Z [4]
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  4  0.0535  0.0000  0.3210  1.0
  Ba  Ba1  4  0.1046  0.5000  0.9512  1.0
  Ba  Ba2  4  0.2407  0.0000  0.6943  1.0
  Tl  Tl3  4  0.0946  0.5000  0.5865  1.0
  Ga  Ga4  4  0.2236  0.0000  0.0539  1.0
]