data_[Zr4Si4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3764]
_cell_length_b [5.1473]
_cell_length_c [7.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrSiNi]
_chemical_formula_sum '[Zr4 Si4 Ni4]'
_cell_volume [182.3927]
_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
[
  Zr  Zr0  4  0.2000  0.1322  0.8722  1.0
  Si  Si1  4  0.2009  0.6389  0.0232  1.0
  Ni  Ni2  4  0.4144  0.6020  0.7968  1.0
]