data_[Tm2Sc3S4]
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 [P-3m1]
_cell_length_a [3.7057]
_cell_length_b [3.7057]
_cell_length_c [15.0909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tm2Sc3S4]
_chemical_formula_sum '[Tm2 Sc3 S4]'
_cell_volume [179.4700]
_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
[
  Tm  Tm0  2  0.3333  0.6667  0.2099  1
  Sc  Sc1  2  0.3333  0.6667  0.5848  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  S  S3  2  0.0000  0.0000  0.3169  1
  S  S4  2  0.3333  0.6667  0.8999  1
]