data_[Tm8Zr4Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7793]
_cell_length_b [9.9998]
_cell_length_c [10.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2ZrSc3]
_chemical_formula_sum '[Tm8 Zr4 Sc12]'
_cell_volume [624.4445]
_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  0.0000  0.1667  0.5000  1.0
  Tm  Tm1  2  0.0000  0.0000  0.0000  1.0
  Tm  Tm2  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr3  4  0.0000  0.3330  0.0000  1.0
  Sc  Sc4  8  0.2487  0.3289  0.7594  1.0
  Sc  Sc5  4  0.2382  0.5000  0.2410  1.0
]