data_[Ta9Ni27]
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 [R-3m]
_cell_length_a [5.1325]
_cell_length_b [5.1325]
_cell_length_c [19.5222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TaNi3]
_chemical_formula_sum '[Ta9 Ni27]'
_cell_volume [445.3721]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.2175  1.0
  Ta  Ta1  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  18  0.0076  0.5038  0.2249  1.0
  Ni  Ni3  9  0.0000  0.5000  0.0000  1.0
]