data_[Ta1Fe1W2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.7224]
_cell_length_b [4.4256]
_cell_length_c [5.2524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaFeW2]
_chemical_formula_sum '[Ta1 Fe1 W2]'
_cell_volume [62.4244]
_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
[
  Ta  Ta0  1  0.2547  0.5000  0.7436  1
  Fe  Fe1  1  0.5053  0.0000  0.5025  1
  W  W2  1  0.7459  0.5000  0.2473  1
  W  W3  1  0.9940  0.0000  0.0066  1
]