data_[Tm3Mg3Sc12Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9893]
_cell_length_b [7.9893]
_cell_length_c [19.8291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TmMg(ScSe2)4]
_chemical_formula_sum '[Tm3 Mg3 Sc12 Se24]'
_cell_volume [1096.0928]
_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  3  0.0000  0.0000  0.9983  1.0
  Mg  Mg1  3  0.0000  0.0000  0.6261  1.0
  Sc  Sc2  9  0.0075  0.5038  0.5009  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3730  1.0
  Se  Se4  9  0.0139  0.5070  0.7552  1.0
  Se  Se5  9  0.1735  0.3469  0.5785  1.0
  Se  Se6  3  0.0000  0.0000  0.2416  1.0
  Se  Se7  3  0.0000  0.0000  0.7570  1.0
]