data_[Sc1Fe1W2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.7540]
_cell_length_b [4.6038]
_cell_length_c [5.0929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ScFeW2]
_chemical_formula_sum '[Sc1 Fe1 W2]'
_cell_volume [63.4857]
_cell_formula_units_Z [1]
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
[
  Sc  Sc0  1  0.0000  0.5000  0.5000  1
  Fe  Fe1  1  0.5000  0.5000  0.0000  1
  W  W2  2  0.2768  0.0000  0.2469  1
]