data_[Th4Fe1P1Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3202]
_cell_length_b [4.0033]
_cell_length_c [7.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4FePSe2]
_chemical_formula_sum '[Th4 Fe1 P1 Se2]'
_cell_volume [206.9921]
_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  2  0.2459  0.5000  0.2270  1
  Th  Th1  2  0.2822  0.0000  0.7901  1
  Fe  Fe2  1  0.5000  0.5000  0.0000  1
  P  P3  1  0.0000  0.0000  0.0000  1
  Se  Se4  1  0.0000  0.5000  0.5000  1
  Se  Se5  1  0.5000  0.0000  0.5000  1
]