data_[Ta48Ni48C16]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3575]
_cell_length_b [11.3575]
_cell_length_c [11.3575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ta3Ni3C]
_chemical_formula_sum '[Ta48 Ni48 C16]'
_cell_volume [1465.0394]
_cell_formula_units_Z [16]
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  48  0.0000  0.0000  0.3052  1
  Ni  Ni1  32  0.0828  0.0828  0.9172  1
  Ni  Ni2  16  0.1250  0.1250  0.1250  1
  C  C3  16  0.1250  0.1250  0.6250  1
]