data_[Sc2P2W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3183]
_cell_length_b [3.2997]
_cell_length_c [5.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScPW2]
_chemical_formula_sum '[Sc2 P2 W4]'
_cell_volume [132.7580]
_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
[
  Sc  Sc0  2  0.2898  0.5000  0.2225  1
  P  P1  2  0.0042  0.5000  0.6496  1
  W  W2  2  0.0028  0.0000  0.0001  1
  W  W3  2  0.2031  0.0000  0.6278  1
]