data_[Th1Mg3]
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 [Pmm2]
_cell_length_a [3.2394]
_cell_length_b [5.2894]
_cell_length_c [6.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ThMg3]
_chemical_formula_sum '[Th1 Mg3]'
_cell_volume [106.2425]
_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  0.5000  0.3255  1
  Mg  Mg1  1  0.0000  0.0000  0.9921  1
  Mg  Mg2  1  0.5000  0.0000  0.5253  1
  Mg  Mg3  1  0.5000  0.5000  0.8238  1
]