data_[Sr3Tm12Sc3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [R3m]
_cell_length_a [8.0568]
_cell_length_b [8.0568]
_cell_length_c [19.3857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrTm4ScS8]
_chemical_formula_sum '[Sr3 Tm12 Sc3 S24]'
_cell_volume [1089.7746]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.3785  1
  Tm  Tm1  9  0.1696  0.3392  0.8327  1
  Tm  Tm2  3  0.0000  0.0000  0.6236  1
  Sc  Sc3  3  0.0000  0.0000  0.0026  1
  S  S4  9  0.0454  0.5227  0.7523  1
  S  S5  9  0.1784  0.3568  0.5822  1
  S  S6  3  0.0000  0.0000  0.2364  1
  S  S7  3  0.0000  0.0000  0.7574  1
]