data_[Li4Si4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0504]
_cell_length_b [3.9867]
_cell_length_c [4.0595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSiNi]
_chemical_formula_sum '[Li4 Si4 Ni4]'
_cell_volume [145.5928]
_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
[
  Li  Li0  4  0.0806  0.5000  0.2501  1.0
  Si  Si1  4  0.1234  0.0000  0.6884  1.0
  Ni  Ni2  4  0.2382  0.5000  0.7804  1.0
]