data_[Li4Ni6B6O18]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.1033]
_cell_length_b [6.0785]
_cell_length_c [8.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2Ni3(BO3)3]
_chemical_formula_sum '[Li4 Ni6 B6 O18]'
_cell_volume [346.3966]
_cell_formula_units_Z [2]
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  1  0.0236  0.5000  0.3004  1
  Li  Li1  1  0.0252  0.0000  0.3012  1
  Li  Li2  1  0.2793  0.0000  0.9784  1
  Li  Li3  1  0.6971  0.5000  0.7201  1
  Ni  Ni4  2  0.3842  0.2492  0.3667  1
  Ni  Ni5  2  0.6288  0.2505  0.0100  1
  Ni  Ni6  2  0.9852  0.2497  0.6236  1
  B  B7  2  0.0013  0.2513  0.0043  1
  B  B8  1  0.3308  0.0000  0.6636  1
  B  B9  1  0.3334  0.5000  0.6657  1
  B  B10  1  0.6684  0.0000  0.3299  1
  B  B11  1  0.6686  0.5000  0.3359  1
  O  O12  2  0.0923  0.2346  0.9004  1
  O  O13  2  0.1003  0.2509  0.2013  1
  O  O14  2  0.8055  0.2660  0.9086  1
  O  O15  1  0.1341  0.0000  0.5872  1
  O  O16  1  0.1378  0.5000  0.5877  1
  O  O17  1  0.4002  0.0000  0.5399  1
  O  O18  1  0.4114  0.5000  0.5469  1
  O  O19  1  0.4470  0.0000  0.8593  1
  O  O20  1  0.4574  0.5000  0.8588  1
  O  O21  1  0.4709  0.0000  0.2487  1
  O  O22  1  0.4738  0.5000  0.2578  1
  O  O23  1  0.7482  0.0000  0.2115  1
  O  O24  1  0.7495  0.5000  0.2194  1
  O  O25  1  0.7835  0.0000  0.5245  1
  O  O26  1  0.7848  0.5000  0.5338  1
]