data_[Ta4Ni16]
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
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.3777]
_cell_length_b [8.3777]
_cell_length_c [4.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [TaNi4]
_chemical_formula_sum '[Ta4 Ni16]'
_cell_volume [298.7452]
_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  0.1181  0.6181  0.0000  1
  Ni  Ni1  8  0.1087  0.7944  0.5000  1
  Ni  Ni2  4  0.0000  0.0000  0.2353  1
  Ni  Ni3  4  0.1054  0.3946  0.5000  1
]