data_[Mg96C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [12.7899]
_cell_length_b [12.7899]
_cell_length_c [15.5084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg96C]
_chemical_formula_sum '[Mg96 C1]'
_cell_volume [2197.0049]
_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  12  0.0824  0.4144  0.0828  1
  Mg  Mg1  12  0.0828  0.4170  0.7490  1
  Mg  Mg2  12  0.0837  0.4167  0.4167  1
  Mg  Mg3  6  0.0813  0.1626  0.0818  1
  Mg  Mg4  6  0.0835  0.1669  0.4169  1
  Mg  Mg5  6  0.0838  0.1676  0.7490  1
  Mg  Mg6  6  0.1658  0.5829  0.9160  1
  Mg  Mg7  6  0.1660  0.3320  0.2493  1
  Mg  Mg8  6  0.1666  0.3333  0.5830  1
  Mg  Mg9  6  0.1667  0.5833  0.5829  1
  Mg  Mg10  6  0.1667  0.5834  0.2493  1
  Mg  Mg11  6  0.1695  0.8305  0.9143  1
  Mg  Mg12  2  0.3333  0.6667  0.0824  1
  Mg  Mg13  2  0.3333  0.6667  0.4163  1
  Mg  Mg14  2  0.3333  0.6667  0.7493  1
  C  C15  1  0.0000  0.0000  0.0000  1
]