data_[Th2Fe12P7]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.0406]
_cell_length_b [9.0406]
_cell_length_c [3.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Th2Fe12P7]
_chemical_formula_sum '[Th2 Fe12 P7]'
_cell_volume [261.7740]
_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  0.5000  1
  Th  Th1  1  0.6667  0.3333  0.0000  1
  Fe  Fe2  3  0.0618  0.5451  0.0000  1
  Fe  Fe3  3  0.2177  0.4517  0.5000  1
  Fe  Fe4  3  0.2724  0.0329  0.0000  1
  Fe  Fe5  3  0.3856  0.2850  0.5000  1
  P  P6  3  0.0312  0.7686  0.0000  1
  P  P7  3  0.4359  0.0597  0.5000  1
  P  P8  1  0.3333  0.6667  0.0000  1
]