data_[Li1Sm2Si3Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0349]
_cell_length_b [4.0349]
_cell_length_c [9.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [LiSm2Si3Ni4]
_chemical_formula_sum '[Li1 Sm2 Si3 Ni4]'
_cell_volume [154.1279]
_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
[
  Li  Li0  1  0.5000  0.5000  0.5000  1.0
  Sm  Sm1  2  0.0000  0.5000  0.7511  1.0
  Si  Si2  2  0.0000  0.5000  0.1264  1.0
  Si  Si3  1  0.0000  0.0000  0.5000  1.0
  Ni  Ni4  2  0.0000  0.5000  0.3707  1.0
  Ni  Ni5  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni6  1  0.5000  0.5000  0.0000  1.0
]