data_[Mg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.2700]
_cell_length_b [8.2700]
_cell_length_c [5.2080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Mg]
_chemical_formula_sum '[Mg12]'
_cell_volume [308.4704]
_cell_formula_units_Z [12]
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  6  0.0509  0.8098  0.2500  1
  Mg  Mg1  6  0.0953  0.6180  0.7500  1
]