data_[Ba12Tl4Ni4]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2683]
_cell_length_b [4.3871]
_cell_length_c [10.0488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3TlNi]
_chemical_formula_sum '[Ba12 Tl4 Ni4]'
_cell_volume [846.8560]
_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  0.0475  0.5000  0.8173  1.0
  Ba  Ba1  4  0.1105  0.0000  0.4491  1.0
  Ba  Ba2  4  0.2425  0.5000  0.2110  1.0
  Tl  Tl3  4  0.0986  0.0000  0.0819  1.0
  Ni  Ni4  4  0.2342  0.5000  0.5266  1.0
]