data_[Ta4Ni4Ir4]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.7833]
_cell_length_b [9.1274]
_cell_length_c [4.6357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TaNiIr]
_chemical_formula_sum '[Ta4 Ni4 Ir4]'
_cell_volume [174.9964]
_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  0.0989  0.3730  0.5982  1.0
  Ni  Ni1  4  0.2786  0.1395  0.4287  1.0
  Ir  Ir2  4  0.4497  0.6118  0.7663  1.0
]