data_[Th4Mg4Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1514]
_cell_length_b [23.6495]
_cell_length_c [4.0688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThMgSi3]
_chemical_formula_sum '[Th4 Mg4 Si12]'
_cell_volume [399.4722]
_cell_formula_units_Z [4]
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  0.0000  0.0754  0.2500  1
  Mg  Mg1  4  0.0000  0.2053  0.7500  1
  Si  Si2  4  0.0000  0.3189  0.7500  1
  Si  Si3  4  0.0000  0.3745  0.2500  1
  Si  Si4  4  0.0000  0.4745  0.2500  1
]