data_[Sm3S1Cl7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.2681]
_cell_length_b [8.2681]
_cell_length_c [6.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sm3SCl7]
_chemical_formula_sum '[Sm3 S1 Cl7]'
_cell_volume [397.0799]
_cell_formula_units_Z [1]
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  3  0.1606  0.3212  0.7762  1.0
  S  S1  1  0.0000  0.0000  0.5661  1.0
  Cl  Cl2  3  0.0236  0.5118  0.5715  1.0
  Cl  Cl3  3  0.3134  0.1567  0.0008  1.0
  Cl  Cl4  1  0.3333  0.6667  0.0036  1.0
]