data_[Ta4Ni4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.7016]
_cell_length_b [6.7016]
_cell_length_c [5.9698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TaNiO4]
_chemical_formula_sum '[Ta4 Ni4 O16]'
_cell_volume [268.1108]
_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
[
  Ta  Ta0  4  0.0000  0.0000  0.4984  1.0
  Ni  Ni1  4  0.0000  0.0000  0.0003  1.0
  O  O2  8  0.0000  0.1898  0.2488  1.0
  O  O3  8  0.0000  0.1981  0.7517  1.0
]