data_[Ta4Si4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7888]
_cell_length_b [6.3260]
_cell_length_c [6.8305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TaSiNi]
_chemical_formula_sum '[Ta4 Si4 Ni4]'
_cell_volume [163.7143]
_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  2  0.0000  0.0000  0.7538  1.0
  Ta  Ta1  2  0.0000  0.5000  0.8510  1.0
  Si  Si2  4  0.0000  0.2850  0.4597  1.0
  Ni  Ni3  4  0.0000  0.1950  0.1339  1.0
]