data_[Sc4As2Se1S1]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6476]
_cell_length_b [3.8348]
_cell_length_c [6.6487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4As2SeS]
_chemical_formula_sum '[Sc4 As2 Se1 S1]'
_cell_volume [159.7729]
_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  0.2527  0.0000  0.7449  1
  Sc  Sc1  2  0.2575  0.5000  0.2587  1
  As  As2  1  0.5000  0.0000  0.5000  1
  As  As3  1  0.5000  0.5000  0.0000  1
  Se  Se4  1  0.0000  0.0000  0.0000  1
  S  S5  1  0.0000  0.5000  0.5000  1
]