data_[Tl4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3276]
_cell_length_b [5.4575]
_cell_length_c [9.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlNiO3]
_chemical_formula_sum '[Tl4 Ni4 O12]'
_cell_volume [223.6411]
_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
[
  Tl  Tl0  4  0.2686  0.0504  0.2525  1
  Ni  Ni1  2  0.0000  0.0000  0.5000  1
  Ni  Ni2  2  0.5000  0.0000  0.0000  1
  O  O3  4  0.1393  0.0482  0.7442  1
  O  O4  4  0.2542  0.7096  0.5606  1
  O  O5  4  0.3465  0.1979  0.5532  1
]