data_[Li4Ni4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.1082]
_cell_length_b [4.9383]
_cell_length_c [4.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiNiB]
_chemical_formula_sum '[Li4 Ni4 B4]'
_cell_volume [129.8287]
_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  0.0037  0.7486  0.2995  1.0
  Ni  Ni1  2  0.0772  0.0000  0.8109  1.0
  Ni  Ni2  2  0.1795  0.5000  0.8148  1.0
  B  B3  4  0.3693  0.1732  0.7769  1.0
]