data_[Tb2Sm6Y4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8820]
_cell_length_b [11.8859]
_cell_length_c [6.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbSm3(YS3)2]
_chemical_formula_sum '[Tb2 Sm6 Y4 S12]'
_cell_volume [528.8285]
_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
[
  Tb  Tb0  2  0.0000  0.0000  0.0000  1.0
  Sm  Sm1  4  0.0000  0.1665  0.5000  1.0
  Sm  Sm2  2  0.0000  0.5000  0.5000  1.0
  Y  Y3  4  0.0000  0.3333  0.0000  1.0
  S  S4  8  0.2474  0.1670  0.2420  1.0
  S  S5  4  0.2464  0.5000  0.2418  1.0
]