data_[Th12Mg12]
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 [Pbcm]
_cell_length_a [7.0144]
_cell_length_b [17.6428]
_cell_length_c [5.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [ThMg]
_chemical_formula_sum '[Th12 Mg12]'
_cell_volume [682.6174]
_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
[
  Th  Th0  4  0.1232  0.6925  0.2500  1
  Th  Th1  4  0.1337  0.0148  0.2500  1
  Th  Th2  4  0.3911  0.5285  0.2500  1
  Mg  Mg3  4  0.1477  0.1430  0.7500  1
  Mg  Mg4  4  0.3697  0.1961  0.2500  1
  Mg  Mg5  4  0.3936  0.6477  0.7500  1
]