data_[Li1Sm1Np2S5]
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
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0812]
_cell_length_b [5.0812]
_cell_length_c [9.6054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiSmNp2S5]
_chemical_formula_sum '[Li1 Sm1 Np2 S5]'
_cell_volume [247.9983]
_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  0.0000  0.0000  0.0000  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  Np  Np2  2  0.5000  0.5000  0.2792  1
  S  S3  2  0.0000  0.0000  0.2244  1
  S  S4  2  0.0000  0.5000  0.5000  1
  S  S5  1  0.5000  0.5000  0.0000  1
]