data_[Tm8Mg4Sc12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8180]
_cell_length_b [5.2220]
_cell_length_c [9.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2MgSc3]
_chemical_formula_sum '[Tm8 Mg4 Sc12]'
_cell_volume [628.7646]
_cell_formula_units_Z [4]
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  4  0.0418  0.5000  0.8649  1.0
  Tm  Tm1  4  0.1927  0.0000  0.8692  1.0
  Mg  Mg2  4  0.1182  0.0000  0.1350  1.0
  Sc  Sc3  4  0.0564  0.0000  0.4040  1.0
  Sc  Sc4  4  0.1340  0.5000  0.6252  1.0
  Sc  Sc5  4  0.2096  0.5000  0.3696  1.0
]