data_[Sm2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.5851]
_cell_length_b [3.8867]
_cell_length_c [11.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(SbS2)3]
_chemical_formula_sum '[Sm2 Sb6 S12]'
_cell_volume [522.2288]
_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  0.3137  0.2500  0.9702  1.0
  Sb  Sb1  2  0.0941  0.7500  0.1550  1.0
  Sb  Sb2  2  0.1643  0.2500  0.5791  1.0
  Sb  Sb3  2  0.4696  0.7500  0.7112  1.0
  S  S4  2  0.1151  0.7500  0.4356  1.0
  S  S5  2  0.1199  0.7500  0.9528  1.0
  S  S6  2  0.2423  0.2500  0.1990  1.0
  S  S7  2  0.2839  0.7500  0.7835  1.0
  S  S8  2  0.3792  0.2500  0.5600  1.0
  S  S9  2  0.4636  0.7500  0.1078  1.0
]