data_[Mg4Ni2B20]
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 [Pbam]
_cell_length_a [5.5541]
_cell_length_b [11.1100]
_cell_length_c [4.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Mg2NiB10]
_chemical_formula_sum '[Mg4 Ni2 B20]'
_cell_volume [256.0279]
_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
[
  Mg  Mg0  4  0.2417  0.8921  0.5000  1
  Ni  Ni1  2  0.0000  0.0000  0.0000  1
  B  B2  8  0.1988  0.1143  0.2982  1
  B  B3  4  0.0204  0.1860  0.0000  1
  B  B4  4  0.1243  0.5431  0.0000  1
  B  B5  4  0.1706  0.6999  0.0000  1
]