data_[Sm4Ni4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.3552]
_cell_length_b [9.4134]
_cell_length_c [3.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SmNiB4]
_chemical_formula_sum '[Sm4 Ni4 B16]'
_cell_volume [241.9680]
_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  0.0000  0.3005  0.0000  1
  Ni  Ni1  4  0.1755  0.0000  0.0000  1
  B  B2  8  0.2226  0.1537  0.5000  1
  B  B3  4  0.0000  0.0906  0.5000  1
  B  B4  4  0.1303  0.5000  0.5000  1
]