data_[Li4Cu4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2230]
_cell_length_b [5.1233]
_cell_length_c [4.5105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCuB]
_chemical_formula_sum '[Li4 Cu4 B4]'
_cell_volume [136.2939]
_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  0.3869  0.2582  0.1924  1
  Cu  Cu1  2  0.2027  0.5000  0.6656  1
  Cu  Cu2  2  0.3232  0.0000  0.6849  1
  B  B3  4  0.0245  0.1586  0.7272  1
]