data_[Sc12As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [10.3786]
_cell_length_b [10.3786]
_cell_length_c [3.8602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Sc3As2]
_chemical_formula_sum '[Sc12 As8]'
_cell_volume [415.8062]
_cell_formula_units_Z [4]
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  0.1379  0.1905  0.5000  1.0
  Sc  Sc1  4  0.2809  0.6046  0.0000  1.0
  Sc  Sc2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc4  1  0.5000  0.5000  0.5000  1.0
  As  As5  4  0.0461  0.7228  0.0000  1.0
  As  As6  4  0.2534  0.4181  0.5000  1.0
]