data_[Th1Mg149]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9480]
_cell_length_b [15.9480]
_cell_length_c [15.6063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ThMg149]
_chemical_formula_sum '[Th1 Mg149]'
_cell_volume [3437.4764]
_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
[
  Th  Th0  1  0.0000  0.0000  0.0000  1
  Mg  Mg1  12  0.0682  0.3363  0.1679  1
  Mg  Mg2  12  0.2008  0.0002  0.3336  1
  Mg  Mg3  12  0.4005  0.0002  0.3337  1
  Mg  Mg4  12  0.4654  0.1329  0.1665  1
  Mg  Mg5  6  0.0002  0.4006  0.0000  1
  Mg  Mg6  6  0.0038  0.2071  0.0000  1
  Mg  Mg7  6  0.0668  0.5334  0.1673  1
  Mg  Mg8  6  0.0668  0.3336  0.5000  1
  Mg  Mg9  6  0.0687  0.1373  0.1708  1
  Mg  Mg10  6  0.2000  0.6000  0.3339  1
  Mg  Mg11  6  0.2003  0.4006  0.3342  1
  Mg  Mg12  6  0.2626  0.1313  0.1639  1
  Mg  Mg13  6  0.2672  0.5344  0.1674  1
  Mg  Mg14  6  0.3997  0.1999  0.3327  1
  Mg  Mg15  6  0.4671  0.1344  0.5000  1
  Mg  Mg16  6  0.6000  0.2001  0.3329  1
  Mg  Mg17  3  0.0660  0.5330  0.5000  1
  Mg  Mg18  3  0.0668  0.1336  0.5000  1
  Mg  Mg19  3  0.2006  0.6003  0.0000  1
  Mg  Mg20  3  0.2019  0.4039  0.0000  1
  Mg  Mg21  3  0.2667  0.5334  0.5000  1
  Mg  Mg22  3  0.2670  0.1335  0.5000  1
  Mg  Mg23  3  0.4016  0.2008  0.0000  1
  Mg  Mg24  3  0.6001  0.3999  0.0000  1
  Mg  Mg25  2  0.0000  0.0000  0.3347  1
  Mg  Mg26  2  0.6667  0.3333  0.1661  1
  Mg  Mg27  1  0.6667  0.3333  0.5000  1
]