data_[Ce4Tm6Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9930]
_cell_length_b [3.8490]
_cell_length_c [7.7862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Tm3ScS6]
_chemical_formula_sum '[Ce4 Tm6 Sc2 S12]'
_cell_volume [494.2300]
_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
[
  Ce  Ce0  4  0.1668  0.0000  0.3351  1.0
  Tm  Tm1  4  0.1682  0.0000  0.8328  1.0
  Tm  Tm2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.0043  0.0000  0.7587  1.0
  S  S5  4  0.1623  0.5000  0.5931  1.0
  S  S6  4  0.1633  0.5000  0.0707  1.0
]