data_[Mg149Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9222]
_cell_length_b [15.9222]
_cell_length_c [15.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Ru]
_chemical_formula_sum '[Mg149 Ru1]'
_cell_volume [3432.8168]
_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  0.0002  0.3995  0.3327  1
  Mg  Mg1  12  0.0004  0.1990  0.3309  1
  Mg  Mg2  12  0.0660  0.3307  0.1654  1
  Mg  Mg3  12  0.4672  0.1337  0.1667  1
  Mg  Mg4  6  0.0630  0.1260  0.1566  1
  Mg  Mg5  6  0.0663  0.3327  0.5000  1
  Mg  Mg6  6  0.0666  0.5333  0.1660  1
  Mg  Mg7  6  0.1896  0.0018  0.0000  1
  Mg  Mg8  6  0.2000  0.4000  0.3330  1
  Mg  Mg9  6  0.2000  0.6000  0.3334  1
  Mg  Mg10  6  0.2664  0.5327  0.1662  1
  Mg  Mg11  6  0.2689  0.1345  0.1672  1
  Mg  Mg12  6  0.3974  0.0003  0.0000  1
  Mg  Mg13  6  0.3999  0.1999  0.3336  1
  Mg  Mg14  6  0.4669  0.1335  0.5000  1
  Mg  Mg15  6  0.5998  0.1996  0.3335  1
  Mg  Mg16  3  0.0662  0.5331  0.5000  1
  Mg  Mg17  3  0.0666  0.1332  0.5000  1
  Mg  Mg18  3  0.1983  0.3966  0.0000  1
  Mg  Mg19  3  0.1996  0.5998  0.0000  1
  Mg  Mg20  3  0.2661  0.1330  0.5000  1
  Mg  Mg21  3  0.2665  0.5329  0.5000  1
  Mg  Mg22  3  0.3978  0.1989  0.0000  1
  Mg  Mg23  3  0.5997  0.1995  0.0000  1
  Mg  Mg24  2  0.0000  0.0000  0.3318  1
  Mg  Mg25  2  0.6667  0.3333  0.1667  1
  Mg  Mg26  1  0.6667  0.3333  0.5000  1
  Ru  Ru27  1  0.0000  0.0000  0.0000  1
]