data_[Tm2Sc4Au6]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8846]
_cell_length_b [4.8846]
_cell_length_c [12.0234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TmSc2Au3]
_chemical_formula_sum '[Tm2 Sc4 Au6]'
_cell_volume [248.4317]
_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  2  0.3333  0.6667  0.6694  1
  Sc  Sc1  2  0.3333  0.6667  0.1628  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.5000  1
  Au  Au4  2  0.0000  0.0000  0.2416  1
  Au  Au5  2  0.3333  0.6667  0.4187  1
  Au  Au6  2  0.3333  0.6667  0.9219  1
]