data_[Sm12P6Se4S2]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0172]
_cell_length_b [4.1024]
_cell_length_c [8.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6P3Se2S]
_chemical_formula_sum '[Sm12 P6 Se4 S2]'
_cell_volume [593.2017]
_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  0.0044  0.0000  0.7466  1
  Sm  Sm1  4  0.1621  0.5000  0.5948  1
  Sm  Sm2  4  0.1682  0.5000  0.0715  1
  P  P3  4  0.1673  0.0000  0.8343  1
  P  P4  2  0.0000  0.5000  0.5000  1
  Se  Se5  4  0.1664  0.0000  0.3336  1
  S  S6  2  0.0000  0.5000  0.0000  1
]