data_[Tm4Sc4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [12.6687]
_cell_length_b [3.6445]
_cell_length_c [9.0735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Sc2S3]
_chemical_formula_sum '[Tm4 Sc4 S6]'
_cell_volume [310.7687]
_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
[
  Tm  Tm0  4  0.0725  0.5000  0.8632  1
  Sc  Sc1  4  0.2499  0.5000  0.6539  1
  S  S2  4  0.1677  0.0000  0.7583  1
  S  S3  2  0.0000  0.0000  0.0000  1
]