data_[Y4Th4Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9036]
_cell_length_b [3.4693]
_cell_length_c [9.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YThSc]
_chemical_formula_sum '[Y4 Th4 Sc4]'
_cell_volume [357.3908]
_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
[
  Y  Y0  4  0.1418  0.5000  0.0234  1
  Th  Th1  4  0.1154  0.0000  0.3476  1
  Sc  Sc2  4  0.1244  0.5000  0.6596  1
]