data_[Tm6Zr2Sc8]
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 [Pmn2_1]
_cell_length_a [10.5546]
_cell_length_b [6.8018]
_cell_length_c [5.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tm3ZrSc4]
_chemical_formula_sum '[Tm6 Zr2 Sc8]'
_cell_volume [423.3554]
_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  4  0.2471  0.6292  0.9813  1.0
  Tm  Tm1  2  0.0000  0.6257  0.6386  1.0
  Zr  Zr2  2  0.0000  0.3673  0.1485  1.0
  Sc  Sc3  4  0.2443  0.1229  0.9828  1.0
  Sc  Sc4  2  0.0000  0.1282  0.6527  1.0
  Sc  Sc5  2  0.0000  0.8846  0.1471  1.0
]