data_[Th2Mn18Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.6837]
_cell_length_b [11.9056]
_cell_length_c [6.3880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th(Mn3Fe)3]
_chemical_formula_sum '[Th2 Mn18 Fe6]'
_cell_volume [332.8689]
_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  0.0000  0.0000  0.0000  1
  Mn  Mn1  8  0.1138  0.3831  0.2337  1
  Mn  Mn2  8  0.1767  0.1819  0.3602  1
  Mn  Mn3  2  0.0000  0.5000  0.5000  1
  Fe  Fe4  4  0.2500  0.2500  0.0000  1
  Fe  Fe5  2  0.0000  0.0000  0.5000  1
]