data_[Mg4Al1B10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0698]
_cell_length_b [3.0698]
_cell_length_c [17.2591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Mg4AlB10]
_chemical_formula_sum '[Mg4 Al1 B10]'
_cell_volume [140.8554]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.1990  1.0
  Mg  Mg1  2  0.0000  0.0000  0.3999  1.0
  Al  Al2  1  0.0000  0.0000  0.0000  1.0
  B  B3  4  0.3333  0.6667  0.0916  1.0
  B  B4  4  0.3333  0.6667  0.2987  1.0
  B  B5  2  0.3333  0.6667  0.5000  1.0
]