data_[Mg3Ni9B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [4.8802]
_cell_length_b [4.8802]
_cell_length_c [8.7467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [MgNi3B2]
_chemical_formula_sum '[Mg3 Ni9 B6]'
_cell_volume [180.4034]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.1667  1.0
  Ni  Ni1  6  0.0000  0.5000  0.0420  1.0
  Ni  Ni2  3  0.0000  0.5000  0.3333  1.0
  B  B3  6  0.2232  0.6116  0.8333  1.0
]