data_[Sc2Al1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5843]
_cell_length_b [19.2945]
_cell_length_c [5.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sc2AlAs3]
_chemical_formula_sum '[Sc2 Al1 As3]'
_cell_volume [342.1256]
_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
[
  Sc  Sc0  2  0.5883  0.4016  0.6552  1
  Al  Al1  1  0.4188  0.5000  0.2113  1
  As  As2  2  0.8841  0.3887  0.2222  1
  As  As3  1  0.1260  0.5000  0.7274  1
]