data_[Ta3Ni9]
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 [P6mm]
_cell_length_a [6.0881]
_cell_length_b [6.0881]
_cell_length_c [18.6564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [TaNi3]
_chemical_formula_sum '[Ta3 Ni9]'
_cell_volume [598.8581]
_cell_formula_units_Z [3]
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  2  0.3333  0.6667  0.5342  1
  Ta  Ta1  1  0.0000  0.0000  0.5051  1
  Ni  Ni2  6  0.2051  0.4102  0.4265  1
  Ni  Ni3  3  0.0000  0.5000  0.6225  1
]