data_[Sm10P8S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0854]
_cell_length_b [4.0854]
_cell_length_c [28.9524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm5P4S]
_chemical_formula_sum '[Sm10 P8 S2]'
_cell_volume [483.2399]
_cell_formula_units_Z [2]
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  0.0000  0.1018  1.0
  Sm  Sm1  4  0.0000  0.0000  0.2996  1.0
  Sm  Sm2  2  0.0000  0.0000  0.5000  1.0
  P  P3  4  0.0000  0.0000  0.1997  1.0
  P  P4  4  0.0000  0.0000  0.4017  1.0
  S  S5  2  0.0000  0.0000  0.0000  1.0
]