data_[Sm2Y2Sc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.4366]
_cell_length_b [5.1837]
_cell_length_c [10.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmYSc]
_chemical_formula_sum '[Sm2 Y2 Sc2]'
_cell_volume [180.3410]
_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
[
  Sm  Sm0  2  0.4562  0.2500  0.4067  1
  Y  Y1  2  0.1244  0.2500  0.7553  1
  Sc  Sc2  2  0.2921  0.2500  0.0803  1
]