data_[Th1Ti1Fe10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.0295]
_cell_length_b [4.8423]
_cell_length_c [8.4421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ThTiFe10]
_chemical_formula_sum '[Th1 Ti1 Fe10]'
_cell_volume [164.7229]
_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  0.0000  0.0000  1
  Ti  Ti1  1  0.0000  0.5000  0.5000  1
  Fe  Fe2  4  0.5000  0.2529  0.2611  1
  Fe  Fe3  2  0.0000  0.0000  0.3468  1
  Fe  Fe4  2  0.0000  0.5000  0.1988  1
  Fe  Fe5  1  0.5000  0.0000  0.5000  1
  Fe  Fe6  1  0.5000  0.5000  0.0000  1
]