data_[Th2Fe2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3616]
_cell_length_b [3.5223]
_cell_length_c [5.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThFeC]
_chemical_formula_sum '[Th2 Fe2 C2]'
_cell_volume [94.8780]
_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  2  0.3186  0.2500  0.6728  1
  Fe  Fe1  2  0.1646  0.2500  0.1078  1
  C  C2  2  0.1548  0.7500  0.2561  1
]