data_[La3Sm6Tm3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0874]
_cell_length_b [7.0874]
_cell_length_c [18.7402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LaSm2TmS6]
_chemical_formula_sum '[La3 Sm6 Tm3 S18]'
_cell_volume [815.2394]
_cell_formula_units_Z [3]
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
[
  La  La0  3  0.0000  0.0000  0.8098  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0167  1.0
  Sm  Sm2  3  0.0000  0.0000  0.5217  1.0
  Tm  Tm3  3  0.0000  0.0000  0.3175  1.0
  S  S4  9  0.0134  0.3117  0.9167  1.0
  S  S5  9  0.0510  0.6789  0.0820  1.0
]