data_[Th6Mg4C4]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3127]
_cell_length_b [3.5937]
_cell_length_c [8.3563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3(MgC)2]
_chemical_formula_sum '[Th6 Mg4 C4]'
_cell_volume [331.6492]
_cell_formula_units_Z [2]
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  0.2027  0.0000  0.7873  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Mg  Mg2  4  0.0594  0.5000  0.3690  1
  C  C3  4  0.1202  0.5000  0.9065  1
]