data_[Ba4Li4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0667]
_cell_length_b [4.2002]
_cell_length_c [5.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLiNi]
_chemical_formula_sum '[Ba4 Li4 Ni4]'
_cell_volume [339.6810]
_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
[
  Ba  Ba0  4  0.1291  0.0000  0.3223  1.0
  Li  Li1  4  0.1087  0.5000  0.8218  1.0
  Ni  Ni2  4  0.2333  0.0000  0.9142  1.0
]