data_[Tm12Mg3Sc3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.8569]
_cell_length_b [7.8569]
_cell_length_c [18.9686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tm4MgScS8]
_chemical_formula_sum '[Tm12 Mg3 Sc3 S24]'
_cell_volume [1014.0638]
_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
[
  Tm  Tm0  9  0.0068  0.5034  0.5009  1.0
  Tm  Tm1  3  0.0000  0.0000  0.3772  1.0
  Mg  Mg2  3  0.0000  0.0000  0.6241  1.0
  Sc  Sc3  3  0.0000  0.0000  0.9967  1.0
  S  S4  9  0.0277  0.5138  0.7503  1.0
  S  S5  9  0.1749  0.3498  0.5838  1.0
  S  S6  3  0.0000  0.0000  0.2424  1.0
  S  S7  3  0.0000  0.0000  0.7546  1.0
]