data_[Sm12Bi2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1272]
_cell_length_b [4.1394]
_cell_length_c [8.3707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6BiP3S2]
_chemical_formula_sum '[Sm12 Bi2 P6 S4]'
_cell_volume [610.2321]
_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  0.0002  0.0000  0.7283  1.0
  Sm  Sm1  4  0.1656  0.5000  0.5887  1.0
  Sm  Sm2  4  0.1752  0.5000  0.0825  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1653  0.0000  0.8306  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1697  0.0000  0.3379  1.0
]