data_[Sc8Re8W8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.6528]
_cell_length_b [5.3812]
_cell_length_c [9.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ScReW]
_chemical_formula_sum '[Sc8 Re8 W8]'
_cell_volume [431.9064]
_cell_formula_units_Z [8]
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  4  0.1840  0.0000  0.3330  1.0
  Sc  Sc1  4  0.3084  0.0000  0.6671  1.0
  Re  Re2  4  0.0000  0.2417  0.5857  1.0
  Re  Re3  2  0.0000  0.0000  0.8271  1.0
  Re  Re4  2  0.5000  0.0000  0.1712  1.0
  W  W5  4  0.2457  0.0000  0.0016  1.0
  W  W6  4  0.5000  0.2447  0.4137  1.0
]