data_[Sc4Si1As1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5530]
_cell_length_b [3.7793]
_cell_length_c [6.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4SiAsS2]
_chemical_formula_sum '[Sc4 Si1 As1 S2]'
_cell_volume [153.8863]
_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  0.2531  0.5000  0.2504  1
  Sc  Sc1  2  0.2540  0.0000  0.7494  1
  Si  Si2  1  0.5000  0.0000  0.5000  1
  As  As3  1  0.0000  0.5000  0.5000  1
  S  S4  1  0.0000  0.0000  0.0000  1
  S  S5  1  0.5000  0.5000  0.0000  1
]