data_[Th12Tl4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  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 [13.3730]
_cell_length_b [3.7056]
_cell_length_c [11.6787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3TlNi]
_chemical_formula_sum '[Th12 Tl4 Ni4]'
_cell_volume [549.3364]
_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
[
  Th  Th0  4  0.0216  0.0000  0.3581  1
  Th  Th1  4  0.1460  0.5000  0.8864  1
  Th  Th2  4  0.2395  0.5000  0.3516  1
  Tl  Tl3  4  0.0954  0.0000  0.1123  1
  Ni  Ni4  4  0.1029  0.5000  0.5622  1
]