data_[Sc3As3]
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 [P31m]
_cell_length_a [7.1660]
_cell_length_b [7.1660]
_cell_length_c [16.9212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [ScAs]
_chemical_formula_sum '[Sc3 As3]'
_cell_volume [752.5214]
_cell_formula_units_Z [3]
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  3  0.0000  0.3328  0.5075  1
  As  As1  2  0.3333  0.6667  0.4546  1
  As  As2  1  0.0000  0.0000  0.5682  1
]