data_[Sm1Pa2Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4166]
_cell_length_b [3.4166]
_cell_length_c [8.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmPa2Fe]
_chemical_formula_sum '[Sm1 Pa2 Fe1]'
_cell_volume [94.5349]
_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
[
  Sm  Sm0  1  0.5000  0.5000  0.5000  1
  Pa  Pa1  2  0.0000  0.0000  0.1758  1
  Fe  Fe2  1  0.5000  0.5000  0.0000  1
]