data_[Ba16Tl8In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8289]
_cell_length_b [12.1939]
_cell_length_c [8.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4Tl2In]
_chemical_formula_sum '[Ba16 Tl8 In4]'
_cell_volume [1259.6466]
_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  0.0000  0.2480  0.5000  1.0
  Ba  Ba1  4  0.0000  0.2507  0.0000  1.0
  Ba  Ba2  4  0.2485  0.0000  0.2455  1.0
  Ba  Ba3  4  0.2494  0.0000  0.7504  1.0
  Tl  Tl4  4  0.0091  0.5000  0.2592  1.0
  Tl  Tl5  4  0.2500  0.2500  0.5000  1.0
  In  In6  4  0.0078  0.0000  0.2519  1.0
]