data_[Th6Mg6]
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 [P2_1/m]
_cell_length_a [6.9252]
_cell_length_b [5.5622]
_cell_length_c [9.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThMg]
_chemical_formula_sum '[Th6 Mg6]'
_cell_volume [343.5513]
_cell_formula_units_Z [6]
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  2  0.1428  0.2500  0.0423  1
  Th  Th1  2  0.1926  0.7500  0.2813  1
  Th  Th2  2  0.3642  0.7500  0.9379  1
  Mg  Mg3  2  0.0266  0.7500  0.6056  1
  Mg  Mg4  2  0.3040  0.2500  0.6913  1
  Mg  Mg5  2  0.4738  0.2500  0.3944  1
]