data_[Sm8Fe56B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7459]
_cell_length_b [8.7459]
_cell_length_c [12.0526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Sm2Fe14B]
_chemical_formula_sum '[Sm8 Fe56 B4]'
_cell_volume [921.9064]
_cell_formula_units_Z [4]
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  4  0.1430  0.1430  0.5000  1
  Sm  Sm1  4  0.2319  0.2319  0.0000  1
  Fe  Fe2  16  0.0370  0.6404  0.3243  1
  Fe  Fe3  16  0.0669  0.7246  0.1273  1
  Fe  Fe4  8  0.0976  0.9024  0.2968  1
  Fe  Fe5  8  0.1824  0.1824  0.2458  1
  Fe  Fe6  4  0.0000  0.0000  0.1153  1
  Fe  Fe7  4  0.0000  0.5000  0.0000  1
  B  B8  4  0.1242  0.8758  0.0000  1
]