data_[Lu4Ni6B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.6184]
_cell_length_b [8.5577]
_cell_length_c [3.4254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Lu2(NiB2)3]
_chemical_formula_sum '[Lu4 Ni6 B12]'
_cell_volume [223.3176]
_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
[
  Lu  Lu0  4  0.0000  0.2756  0.0000  1.0
  Ni  Ni1  4  0.2281  0.0000  0.0000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5000  1.0
  B  B3  8  0.2345  0.1509  0.5000  1.0
  B  B4  4  0.1121  0.5000  0.5000  1.0
]