data_[Sm2P2S8]
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 [P2_1/m]
_cell_length_a [5.7289]
_cell_length_b [8.8841]
_cell_length_c [5.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmPS4]
_chemical_formula_sum '[Sm2 P2 S8]'
_cell_volume [290.4223]
_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  2  0.3627  0.2500  0.3281  1.0
  P  P1  2  0.1243  0.7500  0.1679  1.0
  S  S2  4  0.2991  0.5739  0.3614  1.0
  S  S3  2  0.1540  0.7500  0.8251  1.0
  S  S4  2  0.2304  0.2500  0.8255  1.0
]